(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C18H19N5O3 — CID 121356378

IUPAC(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1ccc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1
InChIInChI=1S/C18H19N5O3/c1-11(24)13-5-6-15-16(19-13)23(12-7-9-22(15)10-12)18(26)20-14-4-3-8-21(2)17(14)25/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyAMUCUAKMJYCJDA-LBPRGKRZSA-N
MW353.38 g/mol
LogP1.61
Rot. Bonds2

About (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121356378) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121356378
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC(=O)c1ccc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1
InChIInChI=1S/C18H19N5O3/c1-11(24)13-5-6-15-16(19-13)23(12-7-9-22(15)10-12)18(26)20-14-4-3-8-21(2)17(14)25/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyAMUCUAKMJYCJDA-LBPRGKRZSA-N
XLogP1.61
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
CID 161400081
8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084377
5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121357981
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
5-N-ethyl-8-N-(1,2-thiazol-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 145084161
(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352682
5-N-cyclopropyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140675854
(9S)-5-(4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 147959764
5-N-cyclopropyl-8-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824596
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(9S)-5-N-[(2S)-1-hydroxypropan-2-yl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358097
(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352681

Frequently Asked Questions

What is the IUPAC name of (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121356378) is (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(=O)c1ccc2c(n1)N(C(=O)Nc1cccn(C)c1=O)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AMUCUAKMJYCJDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11(24)13-5-6-15-16(19-13)23(12-7-9-22(15)10-12)18(26)20-14-4-3-8-21(2)17(14)25/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,26)/t12-/m0/s1.
What are the key properties of (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121356378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).