methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C27H37N3O4 — CID 26340971

IUPACmethyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCCN(CC)c1ccc(CN2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-4-29(5-2)21-12-10-20(11-13-21)19-28-15-14-23-26(27(32)33-3)24(34-22-8-6-7-9-22)18-25(31)30(23)17-16-28/h10-13,18,22H,4-9,14-17,19H2,1-3H3
InChIKeyRQTCSUZQBVVQTD-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.86
Rot. Bonds8

About methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 26340971) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID26340971
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Namemethyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCCN(CC)c1ccc(CN2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-4-29(5-2)21-12-10-20(11-13-21)19-28-15-14-23-26(27(32)33-3)24(34-22-8-6-7-9-22)18-25(31)30(23)17-16-28/h10-13,18,22H,4-9,14-17,19H2,1-3H3
InChIKeyRQTCSUZQBVVQTD-UHFFFAOYSA-N
XLogP3.86
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29087091
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
CID 26282657
methyl 3-(1-benzofuran-2-ylmethyl)-9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28738792
methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 25296208
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118757030
methyl 3-benzyl-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 118755626
methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 126467400
methyl 3-[(4-methylphenyl)methyl]-7-oxo-9-(3-pyridin-3-ylpropoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 30852249
9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29256696
methyl 3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 28953427
methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45181532
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42165941

Frequently Asked Questions

What is the IUPAC name of methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 26340971) is methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is CCN(CC)c1ccc(CN2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1.
What is the InChIKey of methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is RQTCSUZQBVVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-29(5-2)21-12-10-20(11-13-21)19-28-15-14-23-26(27(32)33-3)24(34-22-8-6-7-9-22)18-25(31)30(23)17-16-28/h10-13,18,22H,4-9,14-17,19H2,1-3H3.
What are the key properties of methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-cyclopentyloxy-3-[[4-(diethylamino)phenyl]methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 26340971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).