[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone

C29H32ClFN4O2 — CID 66716457

IUPAC[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCN(CCN2CCCC2)CC1)C1CC1
InChIInChI=1S/C29H32ClFN4O2/c30-24-16-21(17-25(31)29(24)37)20-5-6-26-22(15-20)27(23(18-32-26)28(36)19-3-4-19)35-13-11-34(12-14-35)10-9-33-7-1-2-8-33/h5-6,15-19,37H,1-4,7-14H2
InChIKeyRZLIDOFAGKVVMP-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.21
Rot. Bonds7

About [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone

[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66716457) has the molecular formula C29H32ClFN4O2 and a molecular weight of 523.05 g/mol. Its IUPAC name is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66716457
Molecular FormulaC29H32ClFN4O2
Molecular Weight523.05 g/mol
Exact Mass522.22
IUPAC Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCN(CCN2CCCC2)CC1)C1CC1
InChIInChI=1S/C29H32ClFN4O2/c30-24-16-21(17-25(31)29(24)37)20-5-6-26-22(15-20)27(23(18-32-26)28(36)19-3-4-19)35-13-11-34(12-14-35)10-9-33-7-1-2-8-33/h5-6,15-19,37H,1-4,7-14H2
InChIKeyRZLIDOFAGKVVMP-UHFFFAOYSA-N
XLogP5.21
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone (CID 66716457) is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone is O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCN(CCN2CCCC2)CC1)C1CC1.
What is the InChIKey of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is RZLIDOFAGKVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O2/c30-24-16-21(17-25(31)29(24)37)20-5-6-26-22(15-20)27(23(18-32-26)28(36)19-3-4-19)35-13-11-34(12-14-35)10-9-33-7-1-2-8-33/h5-6,15-19,37H,1-4,7-14H2.
What are the key properties of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone?
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 523.05 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66716457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).