1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid

C31H39N3O3S — CID 155321028

IUPAC1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)O)CC4)c4ccccc4)cc3cc2C1
InChIInChI=1S/C31H39N3O3S/c1-31(2,3)24-9-10-25-22(18-24)17-23-19-27(38-29(23)33-25)28(35)32-26(20-7-5-4-6-8-20)13-16-34-14-11-21(12-15-34)30(36)37/h4-8,17,19,21,24,26H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t24-,26?/m0/s1
InChIKeyZCGQRLMXHQCWJW-QSAPEBAKSA-N
MW533.74 g/mol
LogP6.11
Rot. Bonds7

About 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid

1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid (PubChem CID 155321028) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
PubChem CID155321028
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)O)CC4)c4ccccc4)cc3cc2C1
InChIInChI=1S/C31H39N3O3S/c1-31(2,3)24-9-10-25-22(18-24)17-23-19-27(38-29(23)33-25)28(35)32-26(20-7-5-4-6-8-20)13-16-34-14-11-21(12-15-34)30(36)37/h4-8,17,19,21,24,26H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t24-,26?/m0/s1
InChIKeyZCGQRLMXHQCWJW-QSAPEBAKSA-N
XLogP6.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid (CID 155321028) is 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(C(=O)O)CC4)c4ccccc4)cc3cc2C1.
What is the InChIKey of 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid?
The InChIKey is ZCGQRLMXHQCWJW-QSAPEBAKSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-31(2,3)24-9-10-25-22(18-24)17-23-19-27(38-29(23)33-25)28(35)32-26(20-7-5-4-6-8-20)13-16-34-14-11-21(12-15-34)30(36)37/h4-8,17,19,21,24,26H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t24-,26?/m0/s1.
What are the key properties of 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid?
1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid has a molecular weight of 533.74 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155321028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).