(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C29H43NO3 — CID 22870639

About (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 22870639) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 22870639
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CC(COCc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H43NO3/c1-19(17-33-18-20-7-5-6-8-25(20)31)22-10-11-23-21-9-12-26-29(3,16-14-27(32)30(26)4)24(21)13-15-28(22,23)2/h5-8,19,21-24,26,31H,9-18H2,1-4H3/t19?,21-,22+,23-,24-,26+,28+,29+/m0/s1
• InChIKey: DRXPDJSWJZDMSU-GUHWDJGRSA-N
• XLogP: 6.02
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 22870639) is (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC(COCc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is DRXPDJSWJZDMSU-GUHWDJGRSA-N. The full InChI is InChI=1S/C29H43NO3/c1-19(17-33-18-20-7-5-6-8-25(20)31)22-10-11-23-21-9-12-26-29(3,16-14-27(32)30(26)4)24(21)13-15-28(22,23)2/h5-8,19,21-24,26,31H,9-18H2,1-4H3/t19?,21-,22+,23-,24-,26+,28+,29+/m0/s1.

What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 453.67 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 22870639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).