methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C32H27N5O3 — CID 68969814

IUPACmethyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCc3cccnc32)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H27N5O3/c1-40-32(39)37(24-14-6-3-7-15-24)35-31(38)28-25-16-8-9-17-27(25)34-29(22-11-4-2-5-12-22)26(28)21-36-20-18-23-13-10-19-33-30(23)36/h2-17,19H,18,20-21H2,1H3,(H,35,38)
InChIKeyPLTKANJGFUSOQQ-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.78
Rot. Bonds5

About methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68969814) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68969814
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC Namemethyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCc3cccnc32)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H27N5O3/c1-40-32(39)37(24-14-6-3-7-15-24)35-31(38)28-25-16-8-9-17-27(25)34-29(22-11-4-2-5-12-22)26(28)21-36-20-18-23-13-10-19-33-30(23)36/h2-17,19H,18,20-21H2,1H3,(H,35,38)
InChIKeyPLTKANJGFUSOQQ-UHFFFAOYSA-N
XLogP5.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate with MolForge

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Related Compounds

methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
CID 68971676
(2S)-1-[[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]methyl]pyrrolidine-2-carboxylic acid
CID 68968156
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
CID 68967980
methyl N-[[3-[[3-[acetyl(methyl)amino]pyrrolidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68971391
methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68967711
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68970022
methyl N-[[3-[[4-(2-ethyl-5-methylpyrazol-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968224
methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 11989893
methyl N-[[3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968175
methyl N-[[7-bromo-3-(bromomethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68968495
methyl N-[[3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoro-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68969031
tert-butyl 4-[4-[(N-methoxycarbonylanilino)carbamoyl]-2-phenylquinolin-3-yl]oxypiperidine-1-carboxylate
CID 68968077

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68969814) is methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CN2CCc3cccnc32)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is PLTKANJGFUSOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-40-32(39)37(24-14-6-3-7-15-24)35-31(38)28-25-16-8-9-17-27(25)34-29(22-11-4-2-5-12-22)26(28)21-36-20-18-23-13-10-19-33-30(23)36/h2-17,19H,18,20-21H2,1H3,(H,35,38).
What are the key properties of methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 529.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68969814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).