N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide

C26H35N3O — CID 172676365

IUPACN-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)NC23CC4CC(CC(C4)C2)C3)CCN(C)C1
InChIInChI=1S/C26H35N3O/c1-17-3-4-23-21(9-17)22-16-28(2)7-5-24(22)29(23)8-6-25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,9,18-20H,5-8,10-16H2,1-2H3,(H,27,30)
InChIKeyYTVWYECXNNAKAR-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.41
Rot. Bonds4

About N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide

N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide (PubChem CID 172676365) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide
PubChem CID172676365
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC NameN-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)NC23CC4CC(CC(C4)C2)C3)CCN(C)C1
InChIInChI=1S/C26H35N3O/c1-17-3-4-23-21(9-17)22-16-28(2)7-5-24(22)29(23)8-6-25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,9,18-20H,5-8,10-16H2,1-2H3,(H,27,30)
InChIKeyYTVWYECXNNAKAR-UHFFFAOYSA-N
XLogP4.41
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide 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 N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide (CID 172676365) is N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide is Cc1ccc2c(c1)c1c(n2CCC(=O)NC23CC4CC(CC(C4)C2)C3)CCN(C)C1.
What is the InChIKey of N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide?
The InChIKey is YTVWYECXNNAKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-17-3-4-23-21(9-17)22-16-28(2)7-5-24(22)29(23)8-6-25(30)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,9,18-20H,5-8,10-16H2,1-2H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide?
N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide has a molecular weight of 405.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanamide is sourced from PubChem (CID 172676365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).