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

C22H28N6O2 — CID 29209954

IUPAC3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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(Cc1ccc3cccnc3c1)CC2
InChIInChI=1S/C22H28N6O2/c1-16(24-21(29)8-13-30-2)22-26-25-20-7-10-27(11-12-28(20)22)15-17-5-6-18-4-3-9-23-19(18)14-17/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyYNDBGNZQESOGFO-MRXNPFEDSA-N
MW408.51 g/mol
LogP2.10
Rot. Bonds7

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

3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 29209954) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID29209954
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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(Cc1ccc3cccnc3c1)CC2
InChIInChI=1S/C22H28N6O2/c1-16(24-21(29)8-13-30-2)22-26-25-20-7-10-27(11-12-28(20)22)15-17-5-6-18-4-3-9-23-19(18)14-17/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyYNDBGNZQESOGFO-MRXNPFEDSA-N
XLogP2.10
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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

3-phenyl-N-[(1S)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429103
3-phenyl-N-[(1R)-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42429101
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-[(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
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-[(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
3-methoxy-N-[(1R)-1-[7-[[4-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29215854
3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 126463767
2-methoxy-N-[(1S)-3-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42167321
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 29209954) is 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-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-[(1R)-1-[7-(quinolin-7-ylmethyl)-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-[(1R)-1-[7-(quinolin-7-ylmethyl)-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(Cc1ccc3cccnc3c1)CC2.
What is the InChIKey of 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is YNDBGNZQESOGFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16(24-21(29)8-13-30-2)22-26-25-20-7-10-27(11-12-28(20)22)15-17-5-6-18-4-3-9-23-19(18)14-17/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,24,29)/t16-/m1/s1.
What are the key properties of 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 408.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 29209954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).