[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

C20H26N4O3 — CID 99971887

IUPAC[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCOc1cccc([C@H]2CCN(C(=O)c3nnc4n3CCCCC4)C2)c1OC
InChIInChI=1S/C20H26N4O3/c1-26-16-8-6-7-15(18(16)27-2)14-10-12-23(13-14)20(25)19-22-21-17-9-4-3-5-11-24(17)19/h6-8,14H,3-5,9-13H2,1-2H3/t14-/m0/s1
InChIKeyWNXSKXALSBWCSJ-AWEZNQCLSA-N
MW370.45 g/mol
LogP2.65
Rot. Bonds4

About [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (PubChem CID 99971887) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
PubChem CID99971887
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCOc1cccc([C@H]2CCN(C(=O)c3nnc4n3CCCCC4)C2)c1OC
InChIInChI=1S/C20H26N4O3/c1-26-16-8-6-7-15(18(16)27-2)14-10-12-23(13-14)20(25)19-22-21-17-9-4-3-5-11-24(17)19/h6-8,14H,3-5,9-13H2,1-2H3/t14-/m0/s1
InChIKeyWNXSKXALSBWCSJ-AWEZNQCLSA-N
XLogP2.65
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 90650929
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-6-yl)methanone
CID 91783433
[3-(2,3-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 74568102
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 125175908
[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 97148435
N-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 72837983
3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172666521
(3R)-3-(2,3-dimethoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 126445759
[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;hydrochloride
CID 171708472
1-[2-[(3S)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97275219
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The IUPAC name of [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (CID 99971887) is [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The canonical SMILES for [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is COc1cccc([C@H]2CCN(C(=O)c3nnc4n3CCCCC4)C2)c1OC.
What is the InChIKey of [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The InChIKey is WNXSKXALSBWCSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-16-8-6-7-15(18(16)27-2)14-10-12-23(13-14)20(25)19-22-21-17-9-4-3-5-11-24(17)19/h6-8,14H,3-5,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
[(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is sourced from PubChem (CID 99971887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).