4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C27H31N3O5 — CID 71136114

IUPAC4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)N2c3ccccc3C(N(C(=O)CCC(=O)O)C3CC3)C3CCCC32)c1
InChIInChI=1S/C27H31N3O5/c1-35-19-7-4-6-17(16-19)28-27(34)30-22-10-3-2-8-20(22)26(21-9-5-11-23(21)30)29(18-12-13-18)24(31)14-15-25(32)33/h2-4,6-8,10,16,18,21,23,26H,5,9,11-15H2,1H3,(H,28,34)(H,32,33)
InChIKeyDWPGZEOVQWEOOH-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.81
Rot. Bonds7

About 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71136114) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71136114
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)N2c3ccccc3C(N(C(=O)CCC(=O)O)C3CC3)C3CCCC32)c1
InChIInChI=1S/C27H31N3O5/c1-35-19-7-4-6-17(16-19)28-27(34)30-22-10-3-2-8-20(22)26(21-9-5-11-23(21)30)29(18-12-13-18)24(31)14-15-25(32)33/h2-4,6-8,10,16,18,21,23,26H,5,9,11-15H2,1H3,(H,28,34)(H,32,33)
InChIKeyDWPGZEOVQWEOOH-UHFFFAOYSA-N
XLogP4.81
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71136114) is 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is COc1cccc(NC(=O)N2c3ccccc3C(N(C(=O)CCC(=O)O)C3CC3)C3CCCC32)c1.
What is the InChIKey of 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is DWPGZEOVQWEOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-35-19-7-4-6-17(16-19)28-27(34)30-22-10-3-2-8-20(22)26(21-9-5-11-23(21)30)29(18-12-13-18)24(31)14-15-25(32)33/h2-4,6-8,10,16,18,21,23,26H,5,9,11-15H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71136114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).