(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C26H37N3O2 — CID 70362746

IUPAC(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCC(O)CC3)CN(C)[C@@H]1C2
InChIInChI=1S/C26H37N3O2/c1-3-4-12-29-16-17-14-24-22(21-6-5-7-23(29)25(17)21)13-18(15-28(24)2)26(31)27-19-8-10-20(30)11-9-19/h5-7,16,18-20,22,24,30H,3-4,8-15H2,1-2H3,(H,27,31)/t18-,19?,20?,22?,24-/m1/s1
InChIKeyAPCUUBHQLXKTBY-HTTTUVACSA-N
MW423.60 g/mol
LogP3.82
Rot. Bonds5

About (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 70362746) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID70362746
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCC(O)CC3)CN(C)[C@@H]1C2
InChIInChI=1S/C26H37N3O2/c1-3-4-12-29-16-17-14-24-22(21-6-5-7-23(29)25(17)21)13-18(15-28(24)2)26(31)27-19-8-10-20(30)11-9-19/h5-7,16,18-20,22,24,30H,3-4,8-15H2,1-2H3,(H,27,31)/t18-,19?,20?,22?,24-/m1/s1
InChIKeyAPCUUBHQLXKTBY-HTTTUVACSA-N
XLogP3.82
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 70362746) is (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCCCn1cc2c3c(cccc31)C1C[C@@H](C(=O)NC3CCC(O)CC3)CN(C)[C@@H]1C2.
What is the InChIKey of (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is APCUUBHQLXKTBY-HTTTUVACSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-3-4-12-29-16-17-14-24-22(21-6-5-7-23(29)25(17)21)13-18(15-28(24)2)26(31)27-19-8-10-20(30)11-9-19/h5-7,16,18-20,22,24,30H,3-4,8-15H2,1-2H3,(H,27,31)/t18-,19?,20?,22?,24-/m1/s1.
What are the key properties of (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-4-butyl-N-(4-hydroxycyclohexyl)-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 70362746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).