1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

C32H33ClFN7O2 — CID 162462973

IUPAC1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3c(OCC4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc4c32)CC1
InChIInChI=1S/C32H33ClFN7O2/c1-4-25(42)40-12-9-19(10-13-40)41-17-35-30-31(41)21-14-23(33)27(26-18(2)7-8-24-22(26)15-36-38-24)28(34)29(21)37-32(30)43-16-20-6-5-11-39(20)3/h4,7-8,14-15,17,19-20H,1,5-6,9-13,16H2,2-3H3,(H,36,38)
InChIKeyVPCPOBOEKJFKEO-UHFFFAOYSA-N
MW602.11 g/mol
LogP6.05
Rot. Bonds6

About 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162462973) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162462973
Molecular FormulaC32H33ClFN7O2
Molecular Weight602.11 g/mol
Exact Mass601.24
IUPAC Name1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3c(OCC4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc4c32)CC1
InChIInChI=1S/C32H33ClFN7O2/c1-4-25(42)40-12-9-19(10-13-40)41-17-35-30-31(41)21-14-23(33)27(26-18(2)7-8-24-22(26)15-36-38-24)28(34)29(21)37-32(30)43-16-20-6-5-11-39(20)3/h4,7-8,14-15,17,19-20H,1,5-6,9-13,16H2,2-3H3,(H,36,38)
InChIKeyVPCPOBOEKJFKEO-UHFFFAOYSA-N
XLogP6.05
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 162462973) is 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cnc3c(OCC4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc4c32)CC1.
What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VPCPOBOEKJFKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-4-25(42)40-12-9-19(10-13-40)41-17-35-30-31(41)21-14-23(33)27(26-18(2)7-8-24-22(26)15-36-38-24)28(34)29(21)37-32(30)43-16-20-6-5-11-39(20)3/h4,7-8,14-15,17,19-20H,1,5-6,9-13,16H2,2-3H3,(H,36,38).
What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 602.11 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162462973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).