N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide

C29H25ClN6O3 — CID 155756747

IUPACN-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(NC(=O)C3CCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25ClN6O3/c1-16(34-27-23-21(37)13-14-31-26(23)32-15-33-27)25-24(30)19-11-6-12-20(35-28(38)17-7-5-8-17)22(19)29(39)36(25)18-9-3-2-4-10-18/h2-4,6,9-17H,5,7-8H2,1H3,(H,35,38)(H2,31,32,33,34,37)/t16-/m0/s1
InChIKeyIIMLNWLYVOHFME-INIZCTEOSA-N
MW541.01 g/mol
LogP5.19
Rot. Bonds6

About N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide

N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide (PubChem CID 155756747) has the molecular formula C29H25ClN6O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide
PubChem CID155756747
Molecular FormulaC29H25ClN6O3
Molecular Weight541.01 g/mol
Exact Mass540.17
IUPAC NameN-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(NC(=O)C3CCC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H25ClN6O3/c1-16(34-27-23-21(37)13-14-31-26(23)32-15-33-27)25-24(30)19-11-6-12-20(35-28(38)17-7-5-8-17)22(19)29(39)36(25)18-9-3-2-4-10-18/h2-4,6,9-17H,5,7-8H2,1H3,(H,35,38)(H2,31,32,33,34,37)/t16-/m0/s1
InChIKeyIIMLNWLYVOHFME-INIZCTEOSA-N
XLogP5.19
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide with MolForge

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Related Compounds

4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756565
4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
CID 157297658
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756817
4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756908
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756617
4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756693
4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756724
4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756793
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756767
4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756844
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[4-(trifluoromethoxy)phenyl]sulfonylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 167387028
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756653

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide?
The IUPAC name of N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide (CID 155756747) is N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(NC(=O)C3CCC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide?
The InChIKey is IIMLNWLYVOHFME-INIZCTEOSA-N. The full InChI is InChI=1S/C29H25ClN6O3/c1-16(34-27-23-21(37)13-14-31-26(23)32-15-33-27)25-24(30)19-11-6-12-20(35-28(38)17-7-5-8-17)22(19)29(39)36(25)18-9-3-2-4-10-18/h2-4,6,9-17H,5,7-8H2,1H3,(H,35,38)(H2,31,32,33,34,37)/t16-/m0/s1.
What are the key properties of N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide?
N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide has a molecular weight of 541.01 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]cyclobutanecarboxamide is sourced from PubChem (CID 155756747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).