(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C21H27N3O2 — CID 136916378

IUPAC(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)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)N1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-13(2)26-18-8-4-15(5-9-18)12-24-16-6-7-17(24)11-20-19(10-16)21(25)23-14(3)22-20/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyVPEZJHPWEBTPDZ-IRXDYDNUSA-N
MW353.47 g/mol
LogP3.00
Rot. Bonds4

About (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136916378) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136916378
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)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)N1Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-13(2)26-18-8-4-15(5-9-18)12-24-16-6-7-17(24)11-20-19(10-16)21(25)23-14(3)22-20/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyVPEZJHPWEBTPDZ-IRXDYDNUSA-N
XLogP3.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

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Cambridge id 7203477
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2-[[1-(4-Ethoxyphenyl)ethylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 42929148
5-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136059122
5-Methyl-13-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136253518
2-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136253656
4-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760228
2-(dimethylamino)-7-(4-isopropoxybenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665463
2-(Dimethylamino)-7-[(4-ethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665465
7-[(2-Fluoro-4-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864513
7-[(2-Fluoro-4-methoxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864523
7-[(3-Fluoro-4-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865650

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136916378) is (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)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)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)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)N1Cc1ccc(OC(C)C)cc1.
What is the InChIKey of (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is VPEZJHPWEBTPDZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13(2)26-18-8-4-15(5-9-18)12-24-16-6-7-17(24)11-20-19(10-16)21(25)23-14(3)22-20/h4-5,8-9,13,16-17H,6-7,10-12H2,1-3H3,(H,22,23,25)/t16-,17-/m0/s1.
What are the key properties of (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 353.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136916378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).