7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide

C38H49N3O — CID 155725953

IUPAC7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
SMILESC=C/C(=C\N=C\C)c1ccc(C(CCC2CCCCC2)NC(=O)C2=Cc3cc4c(nc3C2)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C38H49N3O/c1-6-27(25-39-7-2)28-14-16-29(17-15-28)34(19-13-26-11-9-8-10-12-26)41-37(42)32-22-30-21-31-23-33(38(3,4)5)18-20-35(31)40-36(30)24-32/h6-7,14-17,21-22,25-26,33-34H,1,8-13,18-20,23-24H2,2-5H3,(H,41,42)/b27-25+,39-7+
InChIKeyUKULEKYAWWLQPR-XFNFDRORSA-N
MW563.83 g/mol
LogP9.01
Rot. Bonds9

About 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide

7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide (PubChem CID 155725953) has the molecular formula C38H49N3O and a molecular weight of 563.83 g/mol. Its IUPAC name is 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
PubChem CID155725953
Molecular FormulaC38H49N3O
Molecular Weight563.83 g/mol
Exact Mass563.39
IUPAC Name7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide
SMILESC=C/C(=C\N=C\C)c1ccc(C(CCC2CCCCC2)NC(=O)C2=Cc3cc4c(nc3C2)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C38H49N3O/c1-6-27(25-39-7-2)28-14-16-29(17-15-28)34(19-13-26-11-9-8-10-12-26)41-37(42)32-22-30-21-31-23-33(38(3,4)5)18-20-35(31)40-36(30)24-32/h6-7,14-17,21-22,25-26,33-34H,1,8-13,18-20,23-24H2,2-5H3,(H,41,42)/b27-25+,39-7+
InChIKeyUKULEKYAWWLQPR-XFNFDRORSA-N
XLogP9.01
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The IUPAC name of 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide (CID 155725953) is 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide.
What is the SMILES notation for 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The canonical SMILES for 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide is C=C/C(=C\N=C\C)c1ccc(C(CCC2CCCCC2)NC(=O)C2=Cc3cc4c(nc3C2)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
The InChIKey is UKULEKYAWWLQPR-XFNFDRORSA-N. The full InChI is InChI=1S/C38H49N3O/c1-6-27(25-39-7-2)28-14-16-29(17-15-28)34(19-13-26-11-9-8-10-12-26)41-37(42)32-22-30-21-31-23-33(38(3,4)5)18-20-35(31)40-36(30)24-32/h6-7,14-17,21-22,25-26,33-34H,1,8-13,18-20,23-24H2,2-5H3,(H,41,42)/b27-25+,39-7+.
What are the key properties of 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide?
7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide has a molecular weight of 563.83 g/mol, XLogP of 9.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-[3-cyclohexyl-1-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]propyl]-5,6,7,8-tetrahydro-3H-cyclopenta[b]quinoline-2-carboxamide is sourced from PubChem (CID 155725953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).