(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C19H27N3O2 — CID 136676346

IUPAC(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)CCC1CCCC1
InChIInChI=1S/C19H27N3O2/c1-12-20-17-11-15-8-7-14(10-16(17)19(24)21-12)22(15)18(23)9-6-13-4-2-3-5-13/h13-15H,2-11H2,1H3,(H,20,21,24)/t14-,15-/m0/s1
InChIKeyJRYYZZLYNJGCPZ-GJZGRUSLSA-N
MW329.44 g/mol
LogP2.51
Rot. Bonds3

About (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136676346) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136676346
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)CCC1CCCC1
InChIInChI=1S/C19H27N3O2/c1-12-20-17-11-15-8-7-14(10-16(17)19(24)21-12)22(15)18(23)9-6-13-4-2-3-5-13/h13-15H,2-11H2,1H3,(H,20,21,24)/t14-,15-/m0/s1
InChIKeyJRYYZZLYNJGCPZ-GJZGRUSLSA-N
XLogP2.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680914
5-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136051596
5,13-Dimethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136232155
2-Methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4-OL
CID 136245576
5-[3-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136251686
5-Methyl-4,6,13-triaza-tricyclo[8.2.1.0*3,8*]trideca-3,5,7-trien-7-oldihydrochloride
CID 136268750
(1R,10R)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676347
(1S,10S)-5-methyl-13-[(2R)-spiro[2.3]hexane-2-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676368
(1R,10R)-5-methyl-13-[(2R)-spiro[2.3]hexane-2-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676369
(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676372
(1S,10R)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676373
(1R,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676374

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136676346) is (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)CCC1CCCC1.
What is the InChIKey of (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is JRYYZZLYNJGCPZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-12-20-17-11-15-8-7-14(10-16(17)19(24)21-12)22(15)18(23)9-6-13-4-2-3-5-13/h13-15H,2-11H2,1H3,(H,20,21,24)/t14-,15-/m0/s1.
What are the key properties of (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 329.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136676346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).