methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate

C26H25N3O2 — CID 138501224

IUPACmethyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1NC1=c2ccn(Cc3ccccc3)c2=CC=CC1
InChIInChI=1S/C26H25N3O2/c1-31-26(30)22-15-20(19-11-12-19)16-27-25(22)28-23-9-5-6-10-24-21(23)13-14-29(24)17-18-7-3-2-4-8-18/h2-8,10,13-16,19H,9,11-12,17H2,1H3,(H,27,28)
InChIKeySTVPHDYGKGHDRU-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.56
Rot. Bonds6

About methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 138501224) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID138501224
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Namemethyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1NC1=c2ccn(Cc3ccccc3)c2=CC=CC1
InChIInChI=1S/C26H25N3O2/c1-31-26(30)22-15-20(19-11-12-19)16-27-25(22)28-23-9-5-6-10-24-21(23)13-14-29(24)17-18-7-3-2-4-8-18/h2-8,10,13-16,19H,9,11-12,17H2,1H3,(H,27,28)
InChIKeySTVPHDYGKGHDRU-UHFFFAOYSA-N
XLogP3.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
methyl 2-[(1-benzyl-3-methyl-2,3-dihydroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
CID 144618962
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 158695048
5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
CID 151546602
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
5-cyclopropyl-2-[[1-(pyridin-4-ylmethyl)indol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152618
5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90153059
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 90153032
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate (CID 138501224) is methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1NC1=c2ccn(Cc3ccccc3)c2=CC=CC1.
What is the InChIKey of methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is STVPHDYGKGHDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-31-26(30)22-15-20(19-11-12-19)16-27-25(22)28-23-9-5-6-10-24-21(23)13-14-29(24)17-18-7-3-2-4-8-18/h2-8,10,13-16,19H,9,11-12,17H2,1H3,(H,27,28).
What are the key properties of methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-5H-cyclohepta[b]pyrrol-4-yl)amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 138501224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).