(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C25H17N7O3 — CID 58595442

IUPAC(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ncccc45)C(=O)N32)cc1
InChIInChI=1S/C25H17N7O3/c1-27-15-5-7-16(8-6-15)29-24(34)30-13-17-11-20(30)22-23(33)32(25(35)31(17)22)19-9-4-14(12-26)21-18(19)3-2-10-28-21/h2-10,17,20,22H,11,13H2,(H,29,34)/t17-,20?,22-/m1/s1
InChIKeyWYIUVRUIQBGPAV-IOVLZCAISA-N
MW463.46 g/mol
LogP3.48
Rot. Bonds2

About (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 58595442) has the molecular formula C25H17N7O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID58595442
Molecular FormulaC25H17N7O3
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Name(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ncccc45)C(=O)N32)cc1
InChIInChI=1S/C25H17N7O3/c1-27-15-5-7-16(8-6-15)29-24(34)30-13-17-11-20(30)22-23(33)32(25(35)31(17)22)19-9-4-14(12-26)21-18(19)3-2-10-28-21/h2-10,17,20,22H,11,13H2,(H,29,34)/t17-,20?,22-/m1/s1
InChIKeyWYIUVRUIQBGPAV-IOVLZCAISA-N
XLogP3.48
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 58595442) is (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is [C-]#[N+]c1ccc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ncccc45)C(=O)N32)cc1.
What is the InChIKey of (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is WYIUVRUIQBGPAV-IOVLZCAISA-N. The full InChI is InChI=1S/C25H17N7O3/c1-27-15-5-7-16(8-6-15)29-24(34)30-13-17-11-20(30)22-23(33)32(25(35)31(17)22)19-9-4-14(12-26)21-18(19)3-2-10-28-21/h2-10,17,20,22H,11,13H2,(H,29,34)/t17-,20?,22-/m1/s1.
What are the key properties of (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 58595442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).