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

C29H35N3O2 — CID 59691348

IUPACN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)c5cc6ccccc6cn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H35N3O2/c1-28-14-12-22-20(8-11-25-29(22,2)15-13-26(33)32(25)3)21(28)9-10-24(28)31-27(34)23-16-18-6-4-5-7-19(18)17-30-23/h4-7,13,15-17,20-22,24-25H,8-12,14H2,1-3H3,(H,31,34)/t20-,21-,22-,24-,25+,28-,29+/m0/s1
InChIKeyHNJCUJAZXVWNIB-ONMVECOZSA-N
MW457.62 g/mol
LogP4.97
Rot. Bonds2

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

N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide (PubChem CID 59691348) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide
PubChem CID59691348
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)c5cc6ccccc6cn5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H35N3O2/c1-28-14-12-22-20(8-11-25-29(22,2)15-13-26(33)32(25)3)21(28)9-10-24(28)31-27(34)23-16-18-6-4-5-7-19(18)17-30-23/h4-7,13,15-17,20-22,24-25H,8-12,14H2,1-3H3,(H,31,34)/t20-,21-,22-,24-,25+,28-,29+/m0/s1
InChIKeyHNJCUJAZXVWNIB-ONMVECOZSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide (CID 59691348) is N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)c5cc6ccccc6cn5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide?
The InChIKey is HNJCUJAZXVWNIB-ONMVECOZSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-28-14-12-22-20(8-11-25-29(22,2)15-13-26(33)32(25)3)21(28)9-10-24(28)31-27(34)23-16-18-6-4-5-7-19(18)17-30-23/h4-7,13,15-17,20-22,24-25H,8-12,14H2,1-3H3,(H,31,34)/t20-,21-,22-,24-,25+,28-,29+/m0/s1.
What are the key properties of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide?
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 59691348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).