(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

C22H31N7O2 — CID 175645407

IUPAC(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
SMILESCc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCN4CCCC4)c(=O)n2C3)n(C)n1
InChIInChI=1S/C22H31N7O2/c1-15-24-22(26(2)25-15)28-12-16-11-17(14-28)19-6-5-18(21(31)29(19)13-16)20(30)23-7-10-27-8-3-4-9-27/h5-6,16-17H,3-4,7-14H2,1-2H3,(H,23,30)/t16-,17+/m0/s1
InChIKeyBITBXGXGLVQTJO-DLBZAZTESA-N
MW425.54 g/mol
LogP0.73
Rot. Bonds5

About (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

(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 (PubChem CID 175645407) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175645407
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name(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
SMILESCc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCN4CCCC4)c(=O)n2C3)n(C)n1
InChIInChI=1S/C22H31N7O2/c1-15-24-22(26(2)25-15)28-12-16-11-17(14-28)19-6-5-18(21(31)29(19)13-16)20(30)23-7-10-27-8-3-4-9-27/h5-6,16-17H,3-4,7-14H2,1-2H3,(H,23,30)/t16-,17+/m0/s1
InChIKeyBITBXGXGLVQTJO-DLBZAZTESA-N
XLogP0.73
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-N-[2-(2-oxopiperidin-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911722
(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
(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,9R)-6-oxo-11-(1,3,4-thiadiazol-2-yl)-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670145
(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,9S)-6-oxo-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172913159
(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172665666
(1R,9S)-N-[(3S)-1-benzylpiperidin-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172669601
(1R,9S)-N-(furan-3-ylmethyl)-N-methyl-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175642674
(1R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172657501

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NCCN4CCCC4)c(=O)n2C3)n(C)n1.
What is the InChIKey of (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?
The InChIKey is BITBXGXGLVQTJO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31N7O2/c1-15-24-22(26(2)25-15)28-12-16-11-17(14-28)19-6-5-18(21(31)29(19)13-16)20(30)23-7-10-27-8-3-4-9-27/h5-6,16-17H,3-4,7-14H2,1-2H3,(H,23,30)/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.54 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175645407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).