4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide

C33H34N4O2 — CID 155130859

IUPAC4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3ncc(-c4ccc5c(c4)CCCN5)cn3)cc2)cc1
InChIInChI=1S/C33H34N4O2/c1-33(2,3)28-13-10-24(11-14-28)32(39)37-29(21-38)17-22-6-8-23(9-7-22)31-35-19-27(20-36-31)25-12-15-30-26(18-25)5-4-16-34-30/h6-15,18-21,29,34H,4-5,16-17H2,1-3H3,(H,37,39)
InChIKeyOFOMUJIDEYLNEE-UHFFFAOYSA-N
MW518.66 g/mol
LogP6.01
Rot. Bonds7

About 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide

4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide (PubChem CID 155130859) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide
PubChem CID155130859
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3ncc(-c4ccc5c(c4)CCCN5)cn3)cc2)cc1
InChIInChI=1S/C33H34N4O2/c1-33(2,3)28-13-10-24(11-14-28)32(39)37-29(21-38)17-22-6-8-23(9-7-22)31-35-19-27(20-36-31)25-12-15-30-26(18-25)5-4-16-34-30/h6-15,18-21,29,34H,4-5,16-17H2,1-3H3,(H,37,39)
InChIKeyOFOMUJIDEYLNEE-UHFFFAOYSA-N
XLogP6.01
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[4-(1,2,3,4-tetrahydroquinolin-6-yl)phenyl]propanoic acid
CID 39226300
4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol
CID 145099273
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
6-[(4-tert-butylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63967612
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
CID 123291050
5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]thiophene-2-carboxamide
CID 144758610
N-(6-methylheptan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 61252678
3-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-[(4-tert-butylphenyl)methoxy]phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123505985
(2R)-3-methyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79009724
2-[4-(1,2,3,4-tetrahydroquinolin-6-yl)phenyl]acetic acid
CID 39226276
(2S)-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)propanoic acid
CID 78967710
N-[(2S)-1-hydroxybutan-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 93083207

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide (CID 155130859) is 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3ncc(-c4ccc5c(c4)CCCN5)cn3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide?
The InChIKey is OFOMUJIDEYLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-33(2,3)28-13-10-24(11-14-28)32(39)37-29(21-38)17-22-6-8-23(9-7-22)31-35-19-27(20-36-31)25-12-15-30-26(18-25)5-4-16-34-30/h6-15,18-21,29,34H,4-5,16-17H2,1-3H3,(H,37,39).
What are the key properties of 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide?
4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide has a molecular weight of 518.66 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 155130859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).