1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one

C31H36N4O — CID 158911627

IUPAC1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one
SMILESCc1cccc(C(CC(=O)CCCC2CCNCC2)c2cn(Cc3ccccc3)c3ncncc23)c1
InChIInChI=1S/C31H36N4O/c1-23-7-5-11-26(17-23)28(18-27(36)12-6-10-24-13-15-32-16-14-24)30-21-35(20-25-8-3-2-4-9-25)31-29(30)19-33-22-34-31/h2-5,7-9,11,17,19,21-22,24,28,32H,6,10,12-16,18,20H2,1H3
InChIKeyJGSMGGKQGLEZHP-UHFFFAOYSA-N
MW480.66 g/mol
LogP6.05
Rot. Bonds10

About 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one

1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one (PubChem CID 158911627) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one.

Molecular Properties

Compound Name1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one
PubChem CID158911627
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one
SMILESCc1cccc(C(CC(=O)CCCC2CCNCC2)c2cn(Cc3ccccc3)c3ncncc23)c1
InChIInChI=1S/C31H36N4O/c1-23-7-5-11-26(17-23)28(18-27(36)12-6-10-24-13-15-32-16-14-24)30-21-35(20-25-8-3-2-4-9-25)31-29(30)19-33-22-34-31/h2-5,7-9,11,17,19,21-22,24,28,32H,6,10,12-16,18,20H2,1H3
InChIKeyJGSMGGKQGLEZHP-UHFFFAOYSA-N
XLogP6.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one with MolForge

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Related Compounds

1-[1-(2-cyclohexylethyl)indol-3-yl]-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one;hydrochloride
CID 161464168
3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride
CID 159593923
3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579489
1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride
CID 157298072
1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
CID 160968186
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
CID 158088466
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
CID 158951631
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one?
The IUPAC name of 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one (CID 158911627) is 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one.
What is the SMILES notation for 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one?
The canonical SMILES for 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one is Cc1cccc(C(CC(=O)CCCC2CCNCC2)c2cn(Cc3ccccc3)c3ncncc23)c1.
What is the InChIKey of 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one?
The InChIKey is JGSMGGKQGLEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-23-7-5-11-26(17-23)28(18-27(36)12-6-10-24-13-15-32-16-14-24)30-21-35(20-25-8-3-2-4-9-25)31-29(30)19-33-22-34-31/h2-5,7-9,11,17,19,21-22,24,28,32H,6,10,12-16,18,20H2,1H3.
What are the key properties of 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one?
1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one has a molecular weight of 480.66 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one is sourced from PubChem (CID 158911627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).