(6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one

C32H45N5O — CID 170058247

About (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one

(6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one (PubChem CID 170058247) has the molecular formula C32H45N5O and a molecular weight of 515.75 g/mol. Its IUPAC name is (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one.

Molecular Properties

• Compound Name: (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one
• PubChem CID: 170058247
• Molecular Formula: C32H45N5O
• Molecular Weight: 515.75 g/mol
• Exact Mass: 515.36
• IUPAC Name: (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one
• SMILES: C=C(C1CC(Nc2cc(C(=O)CCCC[C@H](C)CN3CCc4ccccc4C3)ncn2)C1)N1CCCCC1
• InChI: InChI=1S/C32H45N5O/c1-24(21-36-17-14-26-11-5-6-12-27(26)22-36)10-4-7-13-31(38)30-20-32(34-23-33-30)35-29-18-28(19-29)25(2)37-15-8-3-9-16-37/h5-6,11-12,20,23-24,28-29H,2-4,7-10,13-19,21-22H2,1H3,(H,33,34,35)/t24-,28?,29?/m0/s1
• InChIKey: QWRULHKTQZJERR-NXGPHGMSSA-N
• XLogP: 6.10
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one?

The IUPAC name of (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one (CID 170058247) is (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one.

What is the SMILES notation for (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one?

The canonical SMILES for (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one is C=C(C1CC(Nc2cc(C(=O)CCCC[C@H](C)CN3CCc4ccccc4C3)ncn2)C1)N1CCCCC1.

What is the InChIKey of (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one?

The InChIKey is QWRULHKTQZJERR-NXGPHGMSSA-N. The full InChI is InChI=1S/C32H45N5O/c1-24(21-36-17-14-26-11-5-6-12-27(26)22-36)10-4-7-13-31(38)30-20-32(34-23-33-30)35-29-18-28(19-29)25(2)37-15-8-3-9-16-37/h5-6,11-12,20,23-24,28-29H,2-4,7-10,13-19,21-22H2,1H3,(H,33,34,35)/t24-,28?,29?/m0/s1.

What are the key properties of (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one?

(6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one has a molecular weight of 515.75 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-1-[6-[[3-(1-piperidin-1-ylethenyl)cyclobutyl]amino]pyrimidin-4-yl]heptan-1-one is sourced from PubChem (CID 170058247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).