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

C22H29N5O3 — CID 86887698

IUPACN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCOc1cccc2c1OCC(NC(=O)N1CCCC1c1nnc3n1CCCCC3)C2
InChIInChI=1S/C22H29N5O3/c1-29-18-9-5-7-15-13-16(14-30-20(15)18)23-22(28)26-12-6-8-17(26)21-25-24-19-10-3-2-4-11-27(19)21/h5,7,9,16-17H,2-4,6,8,10-14H2,1H3,(H,23,28)
InChIKeyCJWMKRIZIDMRSP-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.86
Rot. Bonds3

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

N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 86887698) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID86887698
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
SMILESCOc1cccc2c1OCC(NC(=O)N1CCCC1c1nnc3n1CCCCC3)C2
InChIInChI=1S/C22H29N5O3/c1-29-18-9-5-7-15-13-16(14-30-20(15)18)23-22(28)26-12-6-8-17(26)21-25-24-19-10-3-2-4-11-27(19)21/h5,7,9,16-17H,2-4,6,8,10-14H2,1H3,(H,23,28)
InChIKeyCJWMKRIZIDMRSP-UHFFFAOYSA-N
XLogP2.86
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
(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
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
(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
(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
N-(dicyclopropylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 71934345
(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
(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
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95977707
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92594770
(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

Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide (CID 86887698) is N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide is COc1cccc2c1OCC(NC(=O)N1CCCC1c1nnc3n1CCCCC3)C2.
What is the InChIKey of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is CJWMKRIZIDMRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-18-9-5-7-15-13-16(14-30-20(15)18)23-22(28)26-12-6-8-17(26)21-25-24-19-10-3-2-4-11-27(19)21/h5,7,9,16-17H,2-4,6,8,10-14H2,1H3,(H,23,28).
What are the key properties of N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide?
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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 411.51 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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 86887698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).