5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one

C38H46N2O2 — CID 167546774

IUPAC5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCCC1CCCC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3
InChIInChI=1S/C38H46N2O2/c1-38(2,3)33-16-17-34-31(21-33)19-30-20-32(22-35(30)40-34)36(41)23-28(10-6-9-25-7-4-5-8-25)26-11-13-27(14-12-26)29-15-18-37(42)39-24-29/h11-15,18-20,24-25,28,33H,4-10,16-17,21-23H2,1-3H3,(H,39,42)/t28-,33-/m0/s1
InChIKeyXXBPDVMQCDSURB-UVMMSNCQSA-N
MW562.80 g/mol
LogP8.63
Rot. Bonds9

About 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one

5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one (PubChem CID 167546774) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 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]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one
PubChem CID167546774
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Name5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one
SMILESCC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCCC1CCCC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3
InChIInChI=1S/C38H46N2O2/c1-38(2,3)33-16-17-34-31(21-33)19-30-20-32(22-35(30)40-34)36(41)23-28(10-6-9-25-7-4-5-8-25)26-11-13-27(14-12-26)29-15-18-37(42)39-24-29/h11-15,18-20,24-25,28,33H,4-10,16-17,21-23H2,1-3H3,(H,39,42)/t28-,33-/m0/s1
InChIKeyXXBPDVMQCDSURB-UVMMSNCQSA-N
XLogP8.63
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one 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]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one (CID 167546774) is 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one.
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]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one is CC(C)(C)[C@H]1CCc2nc3c(cc2C1)C=C(C(=O)C[C@H](CCCC1CCCC1)c1ccc(-c2ccc(=O)[nH]c2)cc1)C3.
What is the InChIKey of 5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is XXBPDVMQCDSURB-UVMMSNCQSA-N. The full InChI is InChI=1S/C38H46N2O2/c1-38(2,3)33-16-17-34-31(21-33)19-30-20-32(22-35(30)40-34)36(41)23-28(10-6-9-25-7-4-5-8-25)26-11-13-27(14-12-26)29-15-18-37(42)39-24-29/h11-15,18-20,24-25,28,33H,4-10,16-17,21-23H2,1-3H3,(H,39,42)/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]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one?
5-[4-[(3S)-1-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinolin-2-yl]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 562.80 g/mol, XLogP of 8.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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]-6-cyclopentyl-1-oxohexan-3-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167546774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).