(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C36H36FN3O3 — CID 155099018

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2cccc(CO)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H36FN3O3/c1-23-8-6-14-31(37)33(23)36(43)40-32-15-5-2-10-26(32)21-30(35(42)39-29-13-7-9-24(20-29)22-41)34(40)25-16-18-28(19-17-25)38-27-11-3-4-12-27/h2,5-10,13-20,27,30,34,38,41H,3-4,11-12,21-22H2,1H3,(H,39,42)/t30-,34-/m0/s1
InChIKeyKRKVOGCUSBQVEB-NHZFLZHXSA-N
MW577.70 g/mol
LogP7.18
Rot. Bonds7

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099018) has the molecular formula C36H36FN3O3 and a molecular weight of 577.70 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099018
Molecular FormulaC36H36FN3O3
Molecular Weight577.70 g/mol
Exact Mass577.27
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2cccc(CO)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H36FN3O3/c1-23-8-6-14-31(37)33(23)36(43)40-32-15-5-2-10-26(32)21-30(35(42)39-29-13-7-9-24(20-29)22-41)34(40)25-16-18-28(19-17-25)38-27-11-3-4-12-27/h2,5-10,13-20,27,30,34,38,41H,3-4,11-12,21-22H2,1H3,(H,39,42)/t30-,34-/m0/s1
InChIKeyKRKVOGCUSBQVEB-NHZFLZHXSA-N
XLogP7.18
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099018) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2cccc(CO)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is KRKVOGCUSBQVEB-NHZFLZHXSA-N. The full InChI is InChI=1S/C36H36FN3O3/c1-23-8-6-14-31(37)33(23)36(43)40-32-15-5-2-10-26(32)21-30(35(42)39-29-13-7-9-24(20-29)22-41)34(40)25-16-18-28(19-17-25)38-27-11-3-4-12-27/h2,5-10,13-20,27,30,34,38,41H,3-4,11-12,21-22H2,1H3,(H,39,42)/t30-,34-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).