N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide

C30H36N4O4 — CID 134475064

IUPACN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide
SMILESCN(C)CCOc1cc(-c2ccncc2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H36N4O4/c1-34(2)16-17-38-28-19-22(21-12-14-31-15-13-21)10-11-26(28)30(37)33-27(20-35)23-6-5-7-24(18-23)29(36)32-25-8-3-4-9-25/h5-7,10-15,18-19,25,27,35H,3-4,8-9,16-17,20H2,1-2H3,(H,32,36)(H,33,37)/t27-/m1/s1
InChIKeyHBFOQXHTAHVVHS-HHHXNRCGSA-N
MW516.64 g/mol
LogP3.82
Rot. Bonds11

About N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide

N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide (PubChem CID 134475064) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide
PubChem CID134475064
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC NameN-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide
SMILESCN(C)CCOc1cc(-c2ccncc2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C30H36N4O4/c1-34(2)16-17-38-28-19-22(21-12-14-31-15-13-21)10-11-26(28)30(37)33-27(20-35)23-6-5-7-24(18-23)29(36)32-25-8-3-4-9-25/h5-7,10-15,18-19,25,27,35H,3-4,8-9,16-17,20H2,1-2H3,(H,32,36)(H,33,37)/t27-/m1/s1
InChIKeyHBFOQXHTAHVVHS-HHHXNRCGSA-N
XLogP3.82
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide (CID 134475064) is N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide is CN(C)CCOc1cc(-c2ccncc2)ccc1C(=O)N[C@H](CO)c1cccc(C(=O)NC2CCCC2)c1.
What is the InChIKey of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide?
The InChIKey is HBFOQXHTAHVVHS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-34(2)16-17-38-28-19-22(21-12-14-31-15-13-21)10-11-26(28)30(37)33-27(20-35)23-6-5-7-24(18-23)29(36)32-25-8-3-4-9-25/h5-7,10-15,18-19,25,27,35H,3-4,8-9,16-17,20H2,1-2H3,(H,32,36)(H,33,37)/t27-/m1/s1.
What are the key properties of N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide?
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide has a molecular weight of 516.64 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 134475064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).