(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

C19H29N5O — CID 97080630

IUPAC(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC(C1CC1)C1CC1)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C19H29N5O/c25-19(20-17(13-7-8-13)14-9-10-14)23-12-4-5-15(23)18-22-21-16-6-2-1-3-11-24(16)18/h13-15,17H,1-12H2,(H,20,25)/t15-/m0/s1
InChIKeyLYCCKOGNNDJDJH-HNNXBMFYSA-N
MW343.48 g/mol
LogP3.04
Rot. Bonds4

About (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide

(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 97080630) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID97080630
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC(C1CC1)C1CC1)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C19H29N5O/c25-19(20-17(13-7-8-13)14-9-10-14)23-12-4-5-15(23)18-22-21-16-6-2-1-3-11-24(16)18/h13-15,17H,1-12H2,(H,20,25)/t15-/m0/s1
InChIKeyLYCCKOGNNDJDJH-HNNXBMFYSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 71934345
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 51962599
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294
[(1S)-cyclohex-3-en-1-yl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022365
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 94022364
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
(2R)-N-(5-methylthiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97071617
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
(2R)-2-phenoxy-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938495
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (CID 97080630) is (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is O=C(NC(C1CC1)C1CC1)N1CCC[C@H]1c1nnc2n1CCCCC2.
What is the InChIKey of (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is LYCCKOGNNDJDJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O/c25-19(20-17(13-7-8-13)14-9-10-14)23-12-4-5-15(23)18-22-21-16-6-2-1-3-11-24(16)18/h13-15,17H,1-12H2,(H,20,25)/t15-/m0/s1.
What are the key properties of (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
(2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 343.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97080630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).