(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C22H25N7O2 — CID 175644125

IUPAC(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1cccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCn4cncn4)c(=O)n2C3)n1
InChIInChI=1S/C22H25N7O2/c1-15-3-2-4-20(26-15)27-10-16-9-17(12-27)19-6-5-18(22(31)29(19)11-16)21(30)24-7-8-28-14-23-13-25-28/h2-6,13-14,16-17H,7-12H2,1H3,(H,24,30)/t16-,17+/m0/s1
InChIKeyAGOPEHCRXWSSTG-DLBZAZTESA-N
MW419.49 g/mol
LogP1.20
Rot. Bonds5

About (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175644125) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID175644125
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1cccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCn4cncn4)c(=O)n2C3)n1
InChIInChI=1S/C22H25N7O2/c1-15-3-2-4-20(26-15)27-10-16-9-17(12-27)19-6-5-18(22(31)29(19)11-16)21(30)24-7-8-28-14-23-13-25-28/h2-6,13-14,16-17H,7-12H2,1H3,(H,24,30)/t16-,17+/m0/s1
InChIKeyAGOPEHCRXWSSTG-DLBZAZTESA-N
XLogP1.20
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,9S)-11-(2,5-dimethyl-1,2,4-triazol-3-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645407
(1R,9S)-6-oxo-11-pyridazin-3-yl-N-(2-pyrrolidin-1-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644990
(1R,9S)-6-oxo-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576
6-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-2-carboxamide
CID 51079304
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670855
(1R,9S)-11-(3-fluoro-4-pyridinyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643002
(1R,9S)-6-oxo-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172667935
(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645768
(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658542
(1R,9S)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641951
(1R,9R)-N-(3,3-difluorocyclobutyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175643841
(1R,9S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-11-cyclobutyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172672598

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175644125) is (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1cccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCn4cncn4)c(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is AGOPEHCRXWSSTG-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25N7O2/c1-15-3-2-4-20(26-15)27-10-16-9-17(12-27)19-6-5-18(22(31)29(19)11-16)21(30)24-7-8-28-14-23-13-25-28/h2-6,13-14,16-17H,7-12H2,1H3,(H,24,30)/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175644125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).