4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one

C30H44N2O2 — CID 170607002

IUPAC4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
SMILESCC12CCNCC1C[C@H](O)[C@@H]1C2CC[C@]2(C)C(CCCC(=O)N3Cc4ccccc4C3)CCC12
InChIInChI=1S/C30H44N2O2/c1-29-13-12-25-28(26(33)16-23-17-31-15-14-30(23,25)2)24(29)11-10-22(29)8-5-9-27(34)32-18-20-6-3-4-7-21(20)19-32/h3-4,6-7,22-26,28,31,33H,5,8-19H2,1-2H3/t22?,23?,24?,25?,26-,28-,29+,30?/m0/s1
InChIKeyXUTFFDLUFNTCDD-WORPZHHXSA-N
MW464.69 g/mol
LogP5.14
Rot. Bonds4

About 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one

4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one (PubChem CID 170607002) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
PubChem CID170607002
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
IUPAC Name4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
SMILESCC12CCNCC1C[C@H](O)[C@@H]1C2CC[C@]2(C)C(CCCC(=O)N3Cc4ccccc4C3)CCC12
InChIInChI=1S/C30H44N2O2/c1-29-13-12-25-28(26(33)16-23-17-31-15-14-30(23,25)2)24(29)11-10-22(29)8-5-9-27(34)32-18-20-6-3-4-7-21(20)19-32/h3-4,6-7,22-26,28,31,33H,5,8-19H2,1-2H3/t22?,23?,24?,25?,26-,28-,29+,30?/m0/s1
InChIKeyXUTFFDLUFNTCDD-WORPZHHXSA-N
XLogP5.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The IUPAC name of 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one (CID 170607002) is 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one.
What is the SMILES notation for 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The canonical SMILES for 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one is CC12CCNCC1C[C@H](O)[C@@H]1C2CC[C@]2(C)C(CCCC(=O)N3Cc4ccccc4C3)CCC12.
What is the InChIKey of 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one?
The InChIKey is XUTFFDLUFNTCDD-WORPZHHXSA-N. The full InChI is InChI=1S/C30H44N2O2/c1-29-13-12-25-28(26(33)16-23-17-31-15-14-30(23,25)2)24(29)11-10-22(29)8-5-9-27(34)32-18-20-6-3-4-7-21(20)19-32/h3-4,6-7,22-26,28,31,33H,5,8-19H2,1-2H3/t22?,23?,24?,25?,26-,28-,29+,30?/m0/s1.
What are the key properties of 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one?
4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one has a molecular weight of 464.69 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one is sourced from PubChem (CID 170607002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).