[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate

C33H40N2O3 — CID 67750886

IUPAC[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](OC(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H40N2O3/c1-32-21-19-29(36)35(3)27(32)16-14-24-25-15-17-28(33(25,2)20-18-26(24)32)38-31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16,24-26,28,30H,14-15,17-21H2,1-3H3,(H,34,37)/t24-,25-,26-,28-,32+,33-/m0/s1
InChIKeyVBNYUJOWXOTSDR-HDHRMMPDSA-N
MW512.69 g/mol
LogP6.86
Rot. Bonds4

About [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate

[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate (PubChem CID 67750886) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate.

Molecular Properties

Compound Name[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate
PubChem CID67750886
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](OC(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H40N2O3/c1-32-21-19-29(36)35(3)27(32)16-14-24-25-15-17-28(33(25,2)20-18-26(24)32)38-31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16,24-26,28,30H,14-15,17-21H2,1-3H3,(H,34,37)/t24-,25-,26-,28-,32+,33-/m0/s1
InChIKeyVBNYUJOWXOTSDR-HDHRMMPDSA-N
XLogP6.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate?
The IUPAC name of [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate (CID 67750886) is [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate.
What is the SMILES notation for [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate?
The canonical SMILES for [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate is CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](OC(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate?
The InChIKey is VBNYUJOWXOTSDR-HDHRMMPDSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-32-21-19-29(36)35(3)27(32)16-14-24-25-15-17-28(33(25,2)20-18-26(24)32)38-31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16,24-26,28,30H,14-15,17-21H2,1-3H3,(H,34,37)/t24-,25-,26-,28-,32+,33-/m0/s1.
What are the key properties of [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate?
[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate has a molecular weight of 512.69 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate is sourced from PubChem (CID 67750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).