7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one

C100H99N19O12 — CID 159059296

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2ccccc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ccccn1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ncccn1
InChIInChI=1S/C23H23N3O3.C22H23N3O3.C20H18N4O2.C18H18N4O2.C17H17N5O2/c1-13-5-4-6-19-21(13)25-22(28-19)18-9-16-7-8-17(10-20(16)29-23(18)27)26-11-14(2)24-15(3)12-26;1-14-12-25(13-15(2)23-14)18-9-8-16-10-19(22(27)28-20(16)11-18)21(26)24-17-6-4-3-5-7-17;25-20-16(17-13-24-8-2-1-3-19(24)22-17)11-14-4-5-15(12-18(14)26-20)23-9-6-21-7-10-23;23-18-15(21-17-3-1-2-6-20-17)11-13-4-5-14(12-16(13)24-18)22-9-7-19-8-10-22;23-16-14(21-17-19-4-1-5-20-17)10-12-2-3-13(11-15(12)24-16)22-8-6-18-7-9-22/h4-10,14-15,24H,11-12H2,1-3H3;3-11,14-15,23H,12-13H2,1-2H3,(H,24,26);1-5,8,11-13,21H,6-7,9-10H2;1-6,11-12,19H,7-10H2,(H,20,21);1-5,10-11,18H,6-9H2,(H,19,20,21)/t2*14-,15+;;;
InChIKeyJYGIREQNSUXFAA-QYSREDMZSA-N
MW1759.01 g/mol
LogP13.92
Rot. Bonds13

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one (PubChem CID 159059296) has the molecular formula C100H99N19O12 and a molecular weight of 1759.01 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one
PubChem CID159059296
Molecular FormulaC100H99N19O12
Molecular Weight1759.01 g/mol
Exact Mass1757.77
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2ccccc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ccccn1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ncccn1
InChIInChI=1S/C23H23N3O3.C22H23N3O3.C20H18N4O2.C18H18N4O2.C17H17N5O2/c1-13-5-4-6-19-21(13)25-22(28-19)18-9-16-7-8-17(10-20(16)29-23(18)27)26-11-14(2)24-15(3)12-26;1-14-12-25(13-15(2)23-14)18-9-8-16-10-19(22(27)28-20(16)11-18)21(26)24-17-6-4-3-5-7-17;25-20-16(17-13-24-8-2-1-3-19(24)22-17)11-14-4-5-15(12-18(14)26-20)23-9-6-21-7-10-23;23-18-15(21-17-3-1-2-6-20-17)11-13-4-5-14(12-16(13)24-18)22-9-7-19-8-10-22;23-16-14(21-17-19-4-1-5-20-17)10-12-2-3-13(11-15(12)24-16)22-8-6-18-7-9-22/h4-10,14-15,24H,11-12H2,1-3H3;3-11,14-15,23H,12-13H2,1-2H3,(H,24,26);1-5,8,11-13,21H,6-7,9-10H2;1-6,11-12,19H,7-10H2,(H,20,21);1-5,10-11,18H,6-9H2,(H,19,20,21)/t2*14-,15+;;;
InChIKeyJYGIREQNSUXFAA-QYSREDMZSA-N
XLogP13.92
TPSA362.56 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.01
LogP ≤ 513.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one with MolForge

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Related Compounds

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
CID 123896689
3-(1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(1,3-benzoxazol-2-yl)-7-piperidin-4-yloxychromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 160737925
3-imidazo[1,2-a]pyridin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 163611979
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123210784
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 71621397
7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
CID 141376588
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
CID 139430953
3-(2-bromoacetyl)-7-fluorochromen-2-one;7-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperazin-1-ylchromen-2-one;piperazine;pyrimidin-2-amine
CID 160501550
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(2-methoxy-4-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(6-methyl-3-pyridinyl)chromen-2-one;3-(6-methyl-3-pyridinyl)-7-piperazin-1-ylchromen-2-one
CID 160976058
7-(3,5-dimethylpiperazin-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one
CID 123816023

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one (CID 159059296) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one is C[C@@H]1CN(c2ccc3cc(C(=O)Nc4ccccc4)c(=O)oc3c2)C[C@H](C)N1.Cc1cccc2oc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cn2ccccc2n1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ccccn1.O=c1oc2cc(N3CCNCC3)ccc2cc1Nc1ncccn1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one?
The InChIKey is JYGIREQNSUXFAA-QYSREDMZSA-N. The full InChI is InChI=1S/C23H23N3O3.C22H23N3O3.C20H18N4O2.C18H18N4O2.C17H17N5O2/c1-13-5-4-6-19-21(13)25-22(28-19)18-9-16-7-8-17(10-20(16)29-23(18)27)26-11-14(2)24-15(3)12-26;1-14-12-25(13-15(2)23-14)18-9-8-16-10-19(22(27)28-20(16)11-18)21(26)24-17-6-4-3-5-7-17;25-20-16(17-13-24-8-2-1-3-19(24)22-17)11-14-4-5-15(12-18(14)26-20)23-9-6-21-7-10-23;23-18-15(21-17-3-1-2-6-20-17)11-13-4-5-14(12-16(13)24-18)22-9-7-19-8-10-22;23-16-14(21-17-19-4-1-5-20-17)10-12-2-3-13(11-15(12)24-16)22-8-6-18-7-9-22/h4-10,14-15,24H,11-12H2,1-3H3;3-11,14-15,23H,12-13H2,1-2H3,(H,24,26);1-5,8,11-13,21H,6-7,9-10H2;1-6,11-12,19H,7-10H2,(H,20,21);1-5,10-11,18H,6-9H2,(H,19,20,21)/t2*14-,15+;;;.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one has a molecular weight of 1759.01 g/mol, XLogP of 13.92, 13 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methyl-1,3-benzoxazol-2-yl)chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-oxo-N-phenylchromene-3-carboxamide;3-imidazo[1,2-a]pyridin-2-yl-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-(pyridin-2-ylamino)chromen-2-one;7-piperazin-1-yl-3-(pyrimidin-2-ylamino)chromen-2-one is sourced from PubChem (CID 159059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).