N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C24H28N2O3 — CID 17238488

IUPACN-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCCC(C)NC(=O)c1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21
InChIInChI=1S/C24H28N2O3/c1-4-14(2)25-24(28)19-12-6-10-17-15-8-5-9-16(15)21(26-22(17)19)18-11-7-13-20(29-3)23(18)27/h5-8,10-16,21,26-27H,4,9H2,1-3H3,(H,25,28)
InChIKeyALULUWRZVGNZOJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.76
Rot. Bonds5

About N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17238488) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
PubChem CID17238488
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
SMILESCCC(C)NC(=O)c1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21
InChIInChI=1S/C24H28N2O3/c1-4-14(2)25-24(28)19-12-6-10-17-15-8-5-9-16(15)21(26-22(17)19)18-11-7-13-20(29-3)23(18)27/h5-8,10-16,21,26-27H,4,9H2,1-3H3,(H,25,28)
InChIKeyALULUWRZVGNZOJ-UHFFFAOYSA-N
XLogP4.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17239298
4-(2-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238440
4-(2-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242926
4-(4-hydroxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236501
2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238480
2-methoxy-6-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238473
4-(2-methoxynaphthalen-1-yl)-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242393
N-tert-butyl-4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17241911
2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238385
4-(2-ethoxyphenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242776
methyl 4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17241136
N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17236980

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The IUPAC name of N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17238488) is N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The canonical SMILES for N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CCC(C)NC(=O)c1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21.
What is the InChIKey of N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
The InChIKey is ALULUWRZVGNZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-14(2)25-24(28)19-12-6-10-17-15-8-5-9-16(15)21(26-22(17)19)18-11-7-13-20(29-3)23(18)27/h5-8,10-16,21,26-27H,4,9H2,1-3H3,(H,25,28).
What are the key properties of N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?
N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17238488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).