(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde

C38H42N2O6 — CID 87887486

IUPAC(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde
SMILESCC(C)(C)OC(=O)N1[C@H](C2CCCCC2)c2[nH]c3ccccc3c2C[C@]1(C)C(=O)O.O=Cc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C24H32N2O4.C14H10O2/c1-23(2,3)30-22(29)26-20(15-10-6-5-7-11-15)19-17(14-24(26,4)21(27)28)16-12-8-9-13-18(16)25-19;15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h8-9,12-13,15,20,25H,5-7,10-11,14H2,1-4H3,(H,27,28);1-10H/t20-,24-;/m1./s1
InChIKeyDPUFDFOCOPIDBG-OSMGBBKRSA-N
MW622.76 g/mol
LogP8.40
Rot. Bonds5

About (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde

(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde (PubChem CID 87887486) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde.

Molecular Properties

Compound Name(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde
PubChem CID87887486
Molecular FormulaC38H42N2O6
Molecular Weight622.76 g/mol
Exact Mass622.30
IUPAC Name(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde
SMILESCC(C)(C)OC(=O)N1[C@H](C2CCCCC2)c2[nH]c3ccccc3c2C[C@]1(C)C(=O)O.O=Cc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C24H32N2O4.C14H10O2/c1-23(2,3)30-22(29)26-20(15-10-6-5-7-11-15)19-17(14-24(26,4)21(27)28)16-12-8-9-13-18(16)25-19;15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h8-9,12-13,15,20,25H,5-7,10-11,14H2,1-4H3,(H,27,28);1-10H/t20-,24-;/m1./s1
InChIKeyDPUFDFOCOPIDBG-OSMGBBKRSA-N
XLogP8.40
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde with MolForge

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Related Compounds

methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
propan-2-yl (1R,3S)-2-benzhydryl-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10994773
tert-butyl (1S,3R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10186774
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
tert-butyl N-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)carbamate
CID 107236657
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 139446375
1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
CID 45191530
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 46223407
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
CID 10641942

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde?
The IUPAC name of (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde (CID 87887486) is (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde.
What is the SMILES notation for (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde?
The canonical SMILES for (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde is CC(C)(C)OC(=O)N1[C@H](C2CCCCC2)c2[nH]c3ccccc3c2C[C@]1(C)C(=O)O.O=Cc1ccc(-c2ccc(C=O)cc2)cc1.
What is the InChIKey of (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde?
The InChIKey is DPUFDFOCOPIDBG-OSMGBBKRSA-N. The full InChI is InChI=1S/C24H32N2O4.C14H10O2/c1-23(2,3)30-22(29)26-20(15-10-6-5-7-11-15)19-17(14-24(26,4)21(27)28)16-12-8-9-13-18(16)25-19;15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h8-9,12-13,15,20,25H,5-7,10-11,14H2,1-4H3,(H,27,28);1-10H/t20-,24-;/m1./s1.
What are the key properties of (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde?
(1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde has a molecular weight of 622.76 g/mol, XLogP of 8.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-cyclohexyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,9-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;4-(4-formylphenyl)benzaldehyde is sourced from PubChem (CID 87887486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).