ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one

C73H80N10O13 — CID 158891540

IUPACethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=C(CN1CCC(Nc2cc(=O)oc3ccccc23)CC1)Nc1nccc2ccccc12.O=C(O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=c1cc(NC2CCNCC2)c2ccccc2o1
InChIInChI=1S/C25H24N4O3.C18H22N2O4.C16H18N2O4.C14H16N2O2/c30-23(28-25-19-6-2-1-5-17(19)9-12-26-25)16-29-13-10-18(11-14-29)27-21-15-24(31)32-22-8-4-3-7-20(21)22;1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16;19-15(20)10-18-7-5-11(6-8-18)17-13-9-16(21)22-14-4-2-1-3-12(13)14;17-14-9-12(16-10-5-7-15-8-6-10)11-3-1-2-4-13(11)18-14/h1-9,12,15,18,27H,10-11,13-14,16H2,(H,26,28,30);3-6,11,13,19H,2,7-10,12H2,1H3;1-4,9,11,17H,5-8,10H2,(H,19,20);1-4,9-10,15-16H,5-8H2
InChIKeyJEHLMQIUUCQPCU-UHFFFAOYSA-N
MW1305.50 g/mol
LogP9.80
Rot. Bonds16

About ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one

ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one (PubChem CID 158891540) has the molecular formula C73H80N10O13 and a molecular weight of 1305.50 g/mol. Its IUPAC name is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one.

Molecular Properties

Compound Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one
PubChem CID158891540
Molecular FormulaC73H80N10O13
Molecular Weight1305.50 g/mol
Exact Mass1304.59
IUPAC Nameethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one
SMILESCCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=C(CN1CCC(Nc2cc(=O)oc3ccccc23)CC1)Nc1nccc2ccccc12.O=C(O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=c1cc(NC2CCNCC2)c2ccccc2o1
InChIInChI=1S/C25H24N4O3.C18H22N2O4.C16H18N2O4.C14H16N2O2/c30-23(28-25-19-6-2-1-5-17(19)9-12-26-25)16-29-13-10-18(11-14-29)27-21-15-24(31)32-22-8-4-3-7-20(21)22;1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16;19-15(20)10-18-7-5-11(6-8-18)17-13-9-16(21)22-14-4-2-1-3-12(13)14;17-14-9-12(16-10-5-7-15-8-6-10)11-3-1-2-4-13(11)18-14/h1-9,12,15,18,27H,10-11,13-14,16H2,(H,26,28,30);3-6,11,13,19H,2,7-10,12H2,1H3;1-4,9,11,17H,5-8,10H2,(H,19,20);1-4,9-10,15-16H,5-8H2
InChIKeyJEHLMQIUUCQPCU-UHFFFAOYSA-N
XLogP9.80
TPSA296.30 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.50
LogP ≤ 59.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one with MolForge

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Related Compounds

ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401908
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
CID 121415478
4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
CID 145101478
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
2-[4-[(4-methylquinolin-2-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 134006987
2-[4-(2-methoxyanilino)piperidin-1-yl]-N-pyridin-2-ylacetamide
CID 10735928
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
N-methyl-2-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]piperidin-1-yl]-N-phenylacetamide
CID 58168217
ethyl 3-piperidin-4-yloxy-1-benzofuran-2-carboxylate
CID 57229796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one?
The IUPAC name of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one (CID 158891540) is ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one.
What is the SMILES notation for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one?
The canonical SMILES for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one is CCOC(=O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=C(CN1CCC(Nc2cc(=O)oc3ccccc23)CC1)Nc1nccc2ccccc12.O=C(O)CN1CCC(Nc2cc(=O)oc3ccccc23)CC1.O=c1cc(NC2CCNCC2)c2ccccc2o1.
What is the InChIKey of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one?
The InChIKey is JEHLMQIUUCQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3.C18H22N2O4.C16H18N2O4.C14H16N2O2/c30-23(28-25-19-6-2-1-5-17(19)9-12-26-25)16-29-13-10-18(11-14-29)27-21-15-24(31)32-22-8-4-3-7-20(21)22;1-2-23-18(22)12-20-9-7-13(8-10-20)19-15-11-17(21)24-16-6-4-3-5-14(15)16;19-15(20)10-18-7-5-11(6-8-18)17-13-9-16(21)22-14-4-2-1-3-12(13)14;17-14-9-12(16-10-5-7-15-8-6-10)11-3-1-2-4-13(11)18-14/h1-9,12,15,18,27H,10-11,13-14,16H2,(H,26,28,30);3-6,11,13,19H,2,7-10,12H2,1H3;1-4,9,11,17H,5-8,10H2,(H,19,20);1-4,9-10,15-16H,5-8H2.
What are the key properties of ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one?
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one has a molecular weight of 1305.50 g/mol, XLogP of 9.80, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate;N-isoquinolin-1-yl-2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetamide;2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetic acid;4-(piperidin-4-ylamino)chromen-2-one is sourced from PubChem (CID 158891540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).