(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide

C30H40N4O2 — CID 54369884

IUPAC(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H40N4O2/c1-4-6-10-17-33(18-11-7-5-2)29(35)28-20-25-24-15-8-9-16-26(24)32-27(25)21-34(28)30(36)31-23-14-12-13-22(3)19-23/h8-9,12-16,19,28,32H,4-7,10-11,17-18,20-21H2,1-3H3,(H,31,36)/t28-/m1/s1
InChIKeyUSKLRDUYTOPAGM-MUUNZHRXSA-N
MW488.68 g/mol
LogP6.64
Rot. Bonds10

About (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide

(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide (PubChem CID 54369884) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
PubChem CID54369884
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H40N4O2/c1-4-6-10-17-33(18-11-7-5-2)29(35)28-20-25-24-15-8-9-16-26(24)32-27(25)21-34(28)30(36)31-23-14-12-13-22(3)19-23/h8-9,12-16,19,28,32H,4-7,10-11,17-18,20-21H2,1-3H3,(H,31,36)/t28-/m1/s1
InChIKeyUSKLRDUYTOPAGM-MUUNZHRXSA-N
XLogP6.64
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 67758971
1-ethyl-N-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 45106307
1-N-(3-methylphenyl)-2-N,2-N-dipentylbenzene-1,2-dicarboxamide
CID 2827356
N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 130265571
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
(3R)-N-cyclohexyl-2-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 10339831
(1R)-N-(3-methylphenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734660
2-[(2S)-1-[(2R)-1-[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 67755477
3-[acetyl(pentyl)amino]-N-(3-methylphenyl)propanamide
CID 113123078
(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 131725527
(4S)-5-amino-4-[[(2S)-2-[[(3R)-2-[(3,4-dichlorophenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 67754810
N,N-dipropyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203605

Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide?
The IUPAC name of (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide (CID 54369884) is (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide.
What is the SMILES notation for (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide?
The canonical SMILES for (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide is CCCCCN(CCCCC)C(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)Nc1cccc(C)c1.
What is the InChIKey of (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide?
The InChIKey is USKLRDUYTOPAGM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-4-6-10-17-33(18-11-7-5-2)29(35)28-20-25-24-15-8-9-16-26(24)32-27(25)21-34(28)30(36)31-23-14-12-13-22(3)19-23/h8-9,12-16,19,28,32H,4-7,10-11,17-18,20-21H2,1-3H3,(H,31,36)/t28-/m1/s1.
What are the key properties of (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide?
(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide has a molecular weight of 488.68 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide is sourced from PubChem (CID 54369884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).