3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

C21H31N5O2 — CID 42332478

IUPAC3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)N[C@@H](C)c1nnc2n1CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C21H31N5O2/c1-17(22-20(27)11-16-28-2)21-24-23-19-10-13-25(14-15-26(19)21)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyKUCTXCHTRLPLKI-KRWDZBQOSA-N
MW385.51 g/mol
LogP1.98
Rot. Bonds9

About 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 42332478) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID42332478
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)N[C@@H](C)c1nnc2n1CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C21H31N5O2/c1-17(22-20(27)11-16-28-2)21-24-23-19-10-13-25(14-15-26(19)21)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyKUCTXCHTRLPLKI-KRWDZBQOSA-N
XLogP1.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide with MolForge

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Related Compounds

N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 26353213
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
N-[(1S)-1-[7-[(4-ethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 29086338
N-[(1R)-1-[7-(9H-fluoren-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42163120
3-phenyl-N-[(1R)-1-[7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42451494
N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45176786
N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126464807
3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45211332
N-[(1S)-1-[7-[(4-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42466169
N-[1-[7-[(2-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45181068
N-[(1S)-1-[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 29150637

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The IUPAC name of 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 42332478) is 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is COCCC(=O)N[C@@H](C)c1nnc2n1CCN(CCCc1ccccc1)CC2.
What is the InChIKey of 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is KUCTXCHTRLPLKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-17(22-20(27)11-16-28-2)21-24-23-19-10-13-25(14-15-26(19)21)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 385.51 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 42332478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).