3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C26H33N3O4 — CID 42501725

IUPAC3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C[C@@H]2CC=CCC2)CC3)cc1
InChIInChI=1S/C26H33N3O4/c1-32-21-10-8-19(9-11-21)17-27-26(31)25-22-12-13-28(18-20-6-4-3-5-7-20)14-15-29(22)24(30)16-23(25)33-2/h3-4,8-11,16,20H,5-7,12-15,17-18H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyAYDKDZQLAFKOMB-HXUWFJFHSA-N
MW451.57 g/mol
LogP3.01
Rot. Bonds7

About 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 42501725) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID42501725
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C[C@@H]2CC=CCC2)CC3)cc1
InChIInChI=1S/C26H33N3O4/c1-32-21-10-8-19(9-11-21)17-27-26(31)25-22-12-13-28(18-20-6-4-3-5-7-20)14-15-29(22)24(30)16-23(25)33-2/h3-4,8-11,16,20H,5-7,12-15,17-18H2,1-2H3,(H,27,31)/t20-/m1/s1
InChIKeyAYDKDZQLAFKOMB-HXUWFJFHSA-N
XLogP3.01
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-cyclohex-3-en-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 125178458
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 7316736
9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(2-methylsulfanylacetyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42382229
3-(cyclohex-3-en-1-ylmethyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 126464955
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
2-methoxy-4-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 122172141
3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29253233
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 31015936
2-[2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124959646

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 42501725) is 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(C[C@@H]2CC=CCC2)CC3)cc1.
What is the InChIKey of 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is AYDKDZQLAFKOMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-21-10-8-19(9-11-21)17-27-26(31)25-22-12-13-28(18-20-6-4-3-5-7-20)14-15-29(22)24(30)16-23(25)33-2/h3-4,8-11,16,20H,5-7,12-15,17-18H2,1-2H3,(H,27,31)/t20-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohex-3-en-1-yl]methyl]-9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 42501725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).