5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid

C40H52N4O4 — CID 167667433

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCN(C)C1CCN(CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.O=CO
InChIInChI=1S/C39H50N4O2.CH2O2/c1-39(2,3)33-11-12-35-31(22-33)20-30-21-32(23-36(30)41-35)37(44)24-28(14-17-43-18-15-34(16-19-43)42(4)5)26-6-8-27(9-7-26)29-10-13-38(45)40-25-29;2-1-3/h6-10,13,20-21,25,28,33-34H,11-12,14-19,22-24H2,1-5H3,(H,40,45);1H,(H,2,3)/t28-,33-;/m0./s1
InChIKeySVPMHVJSKLIDIB-PLRJLNFSSA-N
MW652.88 g/mol
LogP6.39
Rot. Bonds9

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid

5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (PubChem CID 167667433) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
PubChem CID167667433
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCN(C)C1CCN(CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.O=CO
InChIInChI=1S/C39H50N4O2.CH2O2/c1-39(2,3)33-11-12-35-31(22-33)20-30-21-32(23-36(30)41-35)37(44)24-28(14-17-43-18-15-34(16-19-43)42(4)5)26-6-8-27(9-7-26)29-10-13-38(45)40-25-29;2-1-3/h6-10,13,20-21,25,28,33-34H,11-12,14-19,22-24H2,1-5H3,(H,40,45);1H,(H,2,3)/t28-,33-;/m0./s1
InChIKeySVPMHVJSKLIDIB-PLRJLNFSSA-N
XLogP6.39
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (CID 167667433) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The canonical SMILES for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is CN(C)C1CCN(CC[C@@H](CC(=O)C2=Cc3cc4c(nc3C2)CC[C@H](C(C)(C)C)C4)c2ccc(-c3ccc(=O)[nH]c3)cc2)CC1.O=CO.
What is the InChIKey of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The InChIKey is SVPMHVJSKLIDIB-PLRJLNFSSA-N. The full InChI is InChI=1S/C39H50N4O2.CH2O2/c1-39(2,3)33-11-12-35-31(22-33)20-30-21-32(23-36(30)41-35)37(44)24-28(14-17-43-18-15-34(16-19-43)42(4)5)26-6-8-27(9-7-26)29-10-13-38(45)40-25-29;2-1-3/h6-10,13,20-21,25,28,33-34H,11-12,14-19,22-24H2,1-5H3,(H,40,45);1H,(H,2,3)/t28-,33-;/m0./s1.
What are the key properties of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid has a molecular weight of 652.88 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[4-(dimethylamino)piperidin-1-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 167667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).