2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

C29H29N7O3 — CID 166066784

IUPAC2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
SMILESC=C(C)C(=O)NCCOC(=O)NCc1ccc(Cn2c(-c3cc[nH]c3)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C29H29N7O3/c1-18(2)28(37)32-13-14-39-29(38)33-15-19-7-9-20(10-8-19)17-36-25-22-5-3-4-6-23(22)34-26(30)24(25)35-27(36)21-11-12-31-16-21/h3-12,16,31H,1,13-15,17H2,2H3,(H2,30,34)(H,32,37)(H,33,38)
InChIKeyYURQUYYQVDCZBM-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.13
Rot. Bonds9

About 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate

2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 166066784) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID166066784
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
SMILESC=C(C)C(=O)NCCOC(=O)NCc1ccc(Cn2c(-c3cc[nH]c3)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C29H29N7O3/c1-18(2)28(37)32-13-14-39-29(38)33-15-19-7-9-20(10-8-19)17-36-25-22-5-3-4-6-23(22)34-26(30)24(25)35-27(36)21-11-12-31-16-21/h3-12,16,31H,1,13-15,17H2,2H3,(H2,30,34)(H,32,37)(H,33,38)
InChIKeyYURQUYYQVDCZBM-UHFFFAOYSA-N
XLogP4.13
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate (CID 166066784) is 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is C=C(C)C(=O)NCCOC(=O)NCc1ccc(Cn2c(-c3cc[nH]c3)nc3c(N)nc4ccccc4c32)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is YURQUYYQVDCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-18(2)28(37)32-13-14-39-29(38)33-15-19-7-9-20(10-8-19)17-36-25-22-5-3-4-6-23(22)34-26(30)24(25)35-27(36)21-11-12-31-16-21/h3-12,16,31H,1,13-15,17H2,2H3,(H2,30,34)(H,32,37)(H,33,38).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate?
2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 523.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl N-[[4-[[4-amino-2-(1H-pyrrol-3-yl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 166066784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).