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

C38H47N3O6 — CID 167561576

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1C[C@@H](O)[C@@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C37H45N3O4.CH2O2/c1-37(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)40-31)33(41)18-24(12-13-38-30-19-34(42)35(43)20-30)22-4-6-23(7-5-22)25-8-11-36(44)39-21-25;2-1-3/h4-8,11,14-15,21,24,29-30,34-35,38,42-43H,9-10,12-13,16-20H2,1-3H3,(H,39,44);1H,(H,2,3)/t24-,29-,30?,34-,35+;/m0./s1
InChIKeyDSMLBIOHTJLWHO-GPZLVJDASA-N
MW641.81 g/mol
LogP4.84
Rot. Bonds9

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (PubChem CID 167561576) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
PubChem CID167561576
Molecular FormulaC38H47N3O6
Molecular Weight641.81 g/mol
Exact Mass641.35
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1C[C@@H](O)[C@@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C37H45N3O4.CH2O2/c1-37(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)40-31)33(41)18-24(12-13-38-30-19-34(42)35(43)20-30)22-4-6-23(7-5-22)25-8-11-36(44)39-21-25;2-1-3/h4-8,11,14-15,21,24,29-30,34-35,38,42-43H,9-10,12-13,16-20H2,1-3H3,(H,39,44);1H,(H,2,3)/t24-,29-,30?,34-,35+;/m0./s1
InChIKeyDSMLBIOHTJLWHO-GPZLVJDASA-N
XLogP4.84
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.81
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid with MolForge

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

Launch Full Analysis

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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (CID 167561576) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCNC1C[C@@H](O)[C@@H](O)C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The InChIKey is DSMLBIOHTJLWHO-GPZLVJDASA-N. The full InChI is InChI=1S/C37H45N3O4.CH2O2/c1-37(2,3)29-9-10-31-27(16-29)14-26-15-28(17-32(26)40-31)33(41)18-24(12-13-38-30-19-34(42)35(43)20-30)22-4-6-23(7-5-22)25-8-11-36(44)39-21-25;2-1-3/h4-8,11,14-15,21,24,29-30,34-35,38,42-43H,9-10,12-13,16-20H2,1-3H3,(H,39,44);1H,(H,2,3)/t24-,29-,30?,34-,35+;/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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid has a molecular weight of 641.81 g/mol, XLogP of 4.84, 9 rotatable bonds, 5 hydrogen bond donors, and 7 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-[[(3R,4S)-3,4-dihydroxycyclopentyl]amino]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 167561576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).