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

C26H31N5O2 — CID 86967284

IUPACN-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(OCc2ccccc2)ccc1NC(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C26H31N5O2/c1-19-17-21(33-18-20-9-4-2-5-10-20)13-14-22(19)27-26(32)30-16-8-11-23(30)25-29-28-24-12-6-3-7-15-31(24)25/h2,4-5,9-10,13-14,17,23H,3,6-8,11-12,15-16,18H2,1H3,(H,27,32)
InChIKeyIRWLQKUTCCKBRI-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.26
Rot. Bonds5

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

N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 86967284) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID86967284
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(OCc2ccccc2)ccc1NC(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C26H31N5O2/c1-19-17-21(33-18-20-9-4-2-5-10-20)13-14-22(19)27-26(32)30-16-8-11-23(30)25-29-28-24-12-6-3-7-15-31(24)25/h2,4-5,9-10,13-14,17,23H,3,6-8,11-12,15-16,18H2,1H3,(H,27,32)
InChIKeyIRWLQKUTCCKBRI-UHFFFAOYSA-N
XLogP5.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-(2-methyl-4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 3046011
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
(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
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97255238
2-(3-bromophenoxy)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51728745
(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
2-[(3-methylphenyl)methylsulfanyl]-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 55618537
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
CID 96541072

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (CID 86967284) is N-(2-methyl-4-phenylmethoxyphenyl)-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 N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is Cc1cc(OCc2ccccc2)ccc1NC(=O)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is IRWLQKUTCCKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-17-21(33-18-20-9-4-2-5-10-20)13-14-22(19)27-26(32)30-16-8-11-23(30)25-29-28-24-12-6-3-7-15-31(24)25/h2,4-5,9-10,13-14,17,23H,3,6-8,11-12,15-16,18H2,1H3,(H,27,32).
What are the key properties of N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
N-(2-methyl-4-phenylmethoxyphenyl)-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 445.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylmethoxyphenyl)-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 86967284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).