(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

C17H20N4O2 — CID 94182255

IUPAC(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-20(10-16-19-18-15-7-4-8-21(15)16)17(22)13-9-12-5-2-3-6-14(12)23-11-13/h2-3,5-6,13H,4,7-11H2,1H3/t13-/m0/s1
InChIKeyJBVQTJLCMATLIO-ZDUSSCGKSA-N
MW312.37 g/mol
LogP1.43
Rot. Bonds3

About (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 94182255) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID94182255
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c1-20(10-16-19-18-15-7-4-8-21(15)16)17(22)13-9-12-5-2-3-6-14(12)23-11-13/h2-3,5-6,13H,4,7-11H2,1H3/t13-/m0/s1
InChIKeyJBVQTJLCMATLIO-ZDUSSCGKSA-N
XLogP1.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242
(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94182249
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995254
(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97277177
N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 155965634
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244
(3S)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95964792
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64512377
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 72876370
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 72839716

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 94182255) is (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is CN(Cc1nnc2n1CCC2)C(=O)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is JBVQTJLCMATLIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20(10-16-19-18-15-7-4-8-21(15)16)17(22)13-9-12-5-2-3-6-14(12)23-11-13/h2-3,5-6,13H,4,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 94182255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).