(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C25H21ClN4O3 — CID 71058802

IUPAC(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1cc(Cl)cc(NC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)c1
InChIInChI=1S/C25H21ClN4O3/c1-14-9-16(26)11-17(10-14)27-24(32)28-13-18-12-21(28)22-23(31)30(25(33)29(18)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-11,18,21-22H,12-13H2,1H3,(H,27,32)/t18-,21?,22+/m1/s1
InChIKeyPLTPFRVMOUAYMA-BYHNSMNUSA-N
MW460.92 g/mol
LogP4.63
Rot. Bonds2

About (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 71058802) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID71058802
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1cc(Cl)cc(NC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)c1
InChIInChI=1S/C25H21ClN4O3/c1-14-9-16(26)11-17(10-14)27-24(32)28-13-18-12-21(28)22-23(31)30(25(33)29(18)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-11,18,21-22H,12-13H2,1H3,(H,27,32)/t18-,21?,22+/m1/s1
InChIKeyPLTPFRVMOUAYMA-BYHNSMNUSA-N
XLogP4.63
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-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 (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 71058802) is (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is Cc1cc(Cl)cc(NC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)c1.
What is the InChIKey of (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is PLTPFRVMOUAYMA-BYHNSMNUSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-14-9-16(26)11-17(10-14)27-24(32)28-13-18-12-21(28)22-23(31)30(25(33)29(18)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-11,18,21-22H,12-13H2,1H3,(H,27,32)/t18-,21?,22+/m1/s1.
What are the key properties of (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 71058802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).