(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

C16H20N4O3 — CID 97134116

IUPAC(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)NCCCn1ccnn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-4-3-12-9-13(11-23-15(12)10-14)16(21)17-5-2-7-20-8-6-18-19-20/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyFLZBMGJPPZRKGU-ZDUSSCGKSA-N
MW316.36 g/mol
LogP1.04
Rot. Bonds6

About (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97134116) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97134116
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)NCCCn1ccnn1)C2
InChIInChI=1S/C16H20N4O3/c1-22-14-4-3-12-9-13(11-23-15(12)10-14)16(21)17-5-2-7-20-8-6-18-19-20/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyFLZBMGJPPZRKGU-ZDUSSCGKSA-N
XLogP1.04
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-N-[3-[2-methoxyethyl(methyl)amino]propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 49194606
methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
(3S)-7-methoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97152619
6-methoxy-N-(3-piperidin-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578278
7-methoxy-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72885940
(3S)-7-methoxy-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97124753
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
(3S)-N-[2-(4-fluorophenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050059
(3S)-7-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050077
N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72868028
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72901030
1-(3-methoxybenzoyl)-N-[3-(triazol-1-yl)propyl]piperidine-4-carboxamide
CID 135109599

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97134116) is (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)OC[C@@H](C(=O)NCCCn1ccnn1)C2.
What is the InChIKey of (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is FLZBMGJPPZRKGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-14-4-3-12-9-13(11-23-15(12)10-14)16(21)17-5-2-7-20-8-6-18-19-20/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-N-[3-(triazol-1-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97134116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).