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

C25H29N3O4 — CID 29087091

IUPACmethyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H29N3O4/c1-31-25(30)24-21-10-11-27(16-17-15-26-20-9-5-4-8-19(17)20)12-13-28(21)23(29)14-22(24)32-18-6-2-3-7-18/h4-5,8-9,14-15,18,26H,2-3,6-7,10-13,16H2,1H3
InChIKeyASMPZANJPWVMQN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.50
Rot. Bonds5

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

methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 29087091) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID29087091
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C25H29N3O4/c1-31-25(30)24-21-10-11-27(16-17-15-26-20-9-5-4-8-19(17)20)12-13-28(21)23(29)14-22(24)32-18-6-2-3-7-18/h4-5,8-9,14-15,18,26H,2-3,6-7,10-13,16H2,1H3
InChIKeyASMPZANJPWVMQN-UHFFFAOYSA-N
XLogP3.50
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

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
methyl 9-[(1-methylpiperidin-3-yl)methoxy]-3-(naphthalen-1-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 45213207
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
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 43817859
methyl 3-[(5-acetamidothiophen-2-yl)methyl]-9-[[(2S)-oxan-2-yl]methoxy]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26401059
N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
CID 45218347
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
methyl 3-[(5-methylthiophen-2-yl)methyl]-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26275177
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083

Frequently Asked Questions

What is the IUPAC name of methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of 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) is methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1c[nH]c3ccccc13)CC2.
What is the InChIKey of methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is ASMPZANJPWVMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-25(30)24-21-10-11-27(16-17-15-26-20-9-5-4-8-19(17)20)12-13-28(21)23(29)14-22(24)32-18-6-2-3-7-18/h4-5,8-9,14-15,18,26H,2-3,6-7,10-13,16H2,1H3.
What are the key properties of methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-cyclopentyloxy-3-(1H-indol-3-ylmethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 29087091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).