5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid

C39H48N3O5+ — CID 167537412

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-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](CC[NH+]1CC2C(CO)C2C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C38H45N3O3.CH2O2/c1-38(2,3)30-9-10-34-28(16-30)14-27-15-29(17-35(27)40-34)36(43)18-25(12-13-41-20-31-32(21-41)33(31)22-42)23-4-6-24(7-5-23)26-8-11-37(44)39-19-26;2-1-3/h4-8,11,14-15,19,25,30-33,42H,9-10,12-13,16-18,20-22H2,1-3H3,(H,39,44);1H,(H,2,3)/p+1/t25-,30-,31?,32?,33?;/m0./s1
InChIKeyASQMTGQXVBVGPE-LOOLXQACSA-O
MW638.83 g/mol
LogP4.11
Rot. Bonds9

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (PubChem CID 167537412) has the molecular formula C39H48N3O5+ and a molecular weight of 638.83 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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid
PubChem CID167537412
Molecular FormulaC39H48N3O5+
Molecular Weight638.83 g/mol
Exact Mass638.36
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-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](CC[NH+]1CC2C(CO)C2C1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.O=CO
InChIInChI=1S/C38H45N3O3.CH2O2/c1-38(2,3)30-9-10-34-28(16-30)14-27-15-29(17-35(27)40-34)36(43)18-25(12-13-41-20-31-32(21-41)33(31)22-42)23-4-6-24(7-5-23)26-8-11-37(44)39-19-26;2-1-3/h4-8,11,14-15,19,25,30-33,42H,9-10,12-13,16-18,20-22H2,1-3H3,(H,39,44);1H,(H,2,3)/p+1/t25-,30-,31?,32?,33?;/m0./s1
InChIKeyASQMTGQXVBVGPE-LOOLXQACSA-O
XLogP4.11
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.83
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid (CID 167537412) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-5-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-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](CC[NH+]1CC2C(CO)C2C1)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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid?
The InChIKey is ASQMTGQXVBVGPE-LOOLXQACSA-O. The full InChI is InChI=1S/C38H45N3O3.CH2O2/c1-38(2,3)30-9-10-34-28(16-30)14-27-15-29(17-35(27)40-34)36(43)18-25(12-13-41-20-31-32(21-41)33(31)22-42)23-4-6-24(7-5-23)26-8-11-37(44)39-19-26;2-1-3/h4-8,11,14-15,19,25,30-33,42H,9-10,12-13,16-18,20-22H2,1-3H3,(H,39,44);1H,(H,2,3)/p+1/t25-,30-,31?,32?,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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid has a molecular weight of 638.83 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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-[6-(hydroxymethyl)-3-azoniabicyclo[3.1.0]hexan-3-yl]-1-oxopentan-3-yl]phenyl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 167537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).