(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C28H29N5O3 — CID 92505905

IUPAC(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1
InChIInChI=1S/C28H29N5O3/c1-19-9-10-24-22(16-19)23-18-28(2,36-24)33(27(35)30-23)21-7-5-6-20(17-21)26(34)32-14-12-31(13-15-32)25-8-3-4-11-29-25/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,30,35)/t23-,28-/m1/s1
InChIKeyBNUPADFFDNFTRH-QDPGVEIFSA-N
MW483.57 g/mol
LogP4.12
Rot. Bonds3

About (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 92505905) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID92505905
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1
InChIInChI=1S/C28H29N5O3/c1-19-9-10-24-22(16-19)23-18-28(2,36-24)33(27(35)30-23)21-7-5-6-20(17-21)26(34)32-14-12-31(13-15-32)25-8-3-4-11-29-25/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,30,35)/t23-,28-/m1/s1
InChIKeyBNUPADFFDNFTRH-QDPGVEIFSA-N
XLogP4.12
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92699991
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
CID 98202103
10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46507610
(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98202271
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 99110943
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 92657455
10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 20851820
10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 92505905) is (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1.
What is the InChIKey of (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is BNUPADFFDNFTRH-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-19-9-10-24-22(16-19)23-18-28(2,36-24)33(27(35)30-23)21-7-5-6-20(17-21)26(34)32-14-12-31(13-15-32)25-8-3-4-11-29-25/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,30,35)/t23-,28-/m1/s1.
What are the key properties of (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 483.57 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 92505905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).