(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

C37H45N3O2 — CID 91214464

IUPAC(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C37H45N3O2/c1-23-21-27-29-14-10-18-36(29,2)19-16-30(27)37(3)22-28(35(42)40(4)33(23)37)34(41)38-20-17-26-25-13-8-9-15-31(25)39-32(26)24-11-6-5-7-12-24/h5-9,11-13,15,27-30,39H,10,14,16-22H2,1-4H3,(H,38,41)/t27-,28?,29-,30+,36-,37+/m0/s1
InChIKeyRXUNWNOQQUMESH-VNKZKVOJSA-N
MW563.79 g/mol
LogP7.49
Rot. Bonds5

About (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (PubChem CID 91214464) has the molecular formula C37H45N3O2 and a molecular weight of 563.79 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
PubChem CID91214464
Molecular FormulaC37H45N3O2
Molecular Weight563.79 g/mol
Exact Mass563.35
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
SMILESCC1=C2N(C)C(=O)C(C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1
InChIInChI=1S/C37H45N3O2/c1-23-21-27-29-14-10-18-36(29,2)19-16-30(27)37(3)22-28(35(42)40(4)33(23)37)34(41)38-20-17-26-25-13-8-9-15-31(25)39-32(26)24-11-6-5-7-12-24/h5-9,11-13,15,27-30,39H,10,14,16-22H2,1-4H3,(H,38,41)/t27-,28?,29-,30+,36-,37+/m0/s1
InChIKeyRXUNWNOQQUMESH-VNKZKVOJSA-N
XLogP7.49
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide (CID 91214464) is (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is CC1=C2N(C)C(=O)C(C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@@H]2C1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is RXUNWNOQQUMESH-VNKZKVOJSA-N. The full InChI is InChI=1S/C37H45N3O2/c1-23-21-27-29-14-10-18-36(29,2)19-16-30(27)37(3)22-28(35(42)40(4)33(23)37)34(41)38-20-17-26-25-13-8-9-15-31(25)39-32(26)24-11-6-5-7-12-24/h5-9,11-13,15,27-30,39H,10,14,16-22H2,1-4H3,(H,38,41)/t27-,28?,29-,30+,36-,37+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 563.79 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-5,6,9a,11a-tetramethyl-7-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 91214464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).