N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

C34H44N4O2 — CID 10370066

IUPACN-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C34H44N4O2/c1-25(26-10-4-2-5-11-26)35-34(39)32-29-14-8-9-15-31(29)36-33(27-12-6-3-7-13-27)30(32)24-37-18-16-28(17-19-37)38-20-22-40-23-21-38/h3,6-9,12-15,25-26,28H,2,4-5,10-11,16-24H2,1H3,(H,35,39)/t25-/m0/s1
InChIKeyNJYXPRQYHXQQOR-VWLOTQADSA-N
MW540.75 g/mol
LogP5.90
Rot. Bonds7

About N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10370066) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10370066
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C34H44N4O2/c1-25(26-10-4-2-5-11-26)35-34(39)32-29-14-8-9-15-31(29)36-33(27-12-6-3-7-13-27)30(32)24-37-18-16-28(17-19-37)38-20-22-40-23-21-38/h3,6-9,12-15,25-26,28H,2,4-5,10-11,16-24H2,1H3,(H,35,39)/t25-/m0/s1
InChIKeyNJYXPRQYHXQQOR-VWLOTQADSA-N
XLogP5.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (CID 10370066) is N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is NJYXPRQYHXQQOR-VWLOTQADSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-25(26-10-4-2-5-11-26)35-34(39)32-29-14-8-9-15-31(29)36-33(27-12-6-3-7-13-27)30(32)24-37-18-16-28(17-19-37)38-20-22-40-23-21-38/h3,6-9,12-15,25-26,28H,2,4-5,10-11,16-24H2,1H3,(H,35,39)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10370066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).