cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide

C38H51N3O3 — CID 57117178

IUPACcis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide
SMILESCCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1CC=CC[C@@H]1C[C@H]1C(=O)NC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C38H51N3O3/c1-4-5-9-24(2)35(42)16-14-26-15-17-36(43)29(26)11-7-6-10-27-19-31(27)38(44)40-21-25-18-32-30-12-8-13-33-37(30)28(22-39-33)20-34(32)41(3)23-25/h6-8,12-13,15,17-18,22,24-27,29,31,34-35,39,42H,4-5,9-11,14,16,19-21,23H2,1-3H3,(H,40,44)/t24-,25+,26+,27-,29-,31-,34-,35-/m1/s1
InChIKeyBNNGSJAOSDAGIA-OHHNZJMXSA-N
MW597.84 g/mol
LogP6.47
Rot. Bonds14

About cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide

cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide (PubChem CID 57117178) has the molecular formula C38H51N3O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide
PubChem CID57117178
Molecular FormulaC38H51N3O3
Molecular Weight597.84 g/mol
Exact Mass597.39
IUPAC Namecis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide
SMILESCCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1CC=CC[C@@H]1C[C@H]1C(=O)NC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C38H51N3O3/c1-4-5-9-24(2)35(42)16-14-26-15-17-36(43)29(26)11-7-6-10-27-19-31(27)38(44)40-21-25-18-32-30-12-8-13-33-37(30)28(22-39-33)20-34(32)41(3)23-25/h6-8,12-13,15,17-18,22,24-27,29,31,34-35,39,42H,4-5,9-11,14,16,19-21,23H2,1-3H3,(H,40,44)/t24-,25+,26+,27-,29-,31-,34-,35-/m1/s1
InChIKeyBNNGSJAOSDAGIA-OHHNZJMXSA-N
XLogP6.47
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide (CID 57117178) is cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide is CCCC[C@@H](C)[C@H](O)CC[C@H]1C=CC(=O)[C@@H]1CC=CC[C@@H]1C[C@H]1C(=O)NC[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide?
The InChIKey is BNNGSJAOSDAGIA-OHHNZJMXSA-N. The full InChI is InChI=1S/C38H51N3O3/c1-4-5-9-24(2)35(42)16-14-26-15-17-36(43)29(26)11-7-6-10-27-19-31(27)38(44)40-21-25-18-32-30-12-8-13-33-37(30)28(22-39-33)20-34(32)41(3)23-25/h6-8,12-13,15,17-18,22,24-27,29,31,34-35,39,42H,4-5,9-11,14,16,19-21,23H2,1-3H3,(H,40,44)/t24-,25+,26+,27-,29-,31-,34-,35-/m1/s1.
What are the key properties of cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide?
cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide has a molecular weight of 597.84 g/mol, XLogP of 6.47, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-2-[4-[(1R,2S)-2-[(3R,4R)-3-hydroxy-4-methyloctyl]-5-oxocyclopent-3-en-1-yl]but-2-enyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 57117178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).