2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

C27H30ClFN4O2 — CID 71767253

IUPAC2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2Cl)nc2ccc(F)cc12
InChIInChI=1S/C27H30ClFN4O2/c28-24-15-19(18-33-11-13-35-14-12-33)3-5-21(24)26-17-23(22-16-20(29)4-6-25(22)31-26)27(34)30-7-10-32-8-1-2-9-32/h3-6,15-17H,1-2,7-14,18H2,(H,30,34)
InChIKeyPTYDAEMIKRKJPX-UHFFFAOYSA-N
MW497.01 g/mol
LogP4.35
Rot. Bonds7

About 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (PubChem CID 71767253) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
PubChem CID71767253
Molecular FormulaC27H30ClFN4O2
Molecular Weight497.01 g/mol
Exact Mass496.20
IUPAC Name2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2Cl)nc2ccc(F)cc12
InChIInChI=1S/C27H30ClFN4O2/c28-24-15-19(18-33-11-13-35-14-12-33)3-5-21(24)26-17-23(22-16-20(29)4-6-25(22)31-26)27(34)30-7-10-32-8-1-2-9-32/h3-6,15-17H,1-2,7-14,18H2,(H,30,34)
InChIKeyPTYDAEMIKRKJPX-UHFFFAOYSA-N
XLogP4.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (CID 71767253) is 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2Cl)nc2ccc(F)cc12.
What is the InChIKey of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The InChIKey is PTYDAEMIKRKJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c28-24-15-19(18-33-11-13-35-14-12-33)3-5-21(24)26-17-23(22-16-20(29)4-6-25(22)31-26)27(34)30-7-10-32-8-1-2-9-32/h3-6,15-17H,1-2,7-14,18H2,(H,30,34).
What are the key properties of 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 497.01 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(morpholin-4-ylmethyl)phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 71767253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).