4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol

C31H45ClN6O4 — CID 143759731

About 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol

4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol (PubChem CID 143759731) has the molecular formula C31H45ClN6O4 and a molecular weight of 601.19 g/mol. Its IUPAC name is 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol.

Molecular Properties

• Compound Name: 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol
• PubChem CID: 143759731
• Molecular Formula: C31H45ClN6O4
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.32
• IUPAC Name: 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol
• SMILES: CC.COc1ccccc1NC(=O)N1CCC(Nc2c(Cl)c(C(N)=O)nn2C)CC1.OC12CC3CC4CC(C1)C2(C4)C3
• InChI: InChI=1S/C18H23ClN6O3.C11H16O.C2H6/c1-24-17(14(19)15(23-24)16(20)26)21-11-7-9-25(10-8-11)18(27)22-12-5-3-4-6-13(12)28-2;12-11-5-8-1-7-2-9(6-11)10(11,3-7)4-8;1-2/h3-6,11,21H,7-10H2,1-2H3,(H2,20,26)(H,22,27);7-9,12H,1-6H2;1-2H3
• InChIKey: XLUNGJPAWVZMLA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 134.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol?

The IUPAC name of 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol (CID 143759731) is 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol.

What is the SMILES notation for 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol?

The canonical SMILES for 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol is CC.COc1ccccc1NC(=O)N1CCC(Nc2c(Cl)c(C(N)=O)nn2C)CC1.OC12CC3CC4CC(C1)C2(C4)C3.

What is the InChIKey of 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol?

The InChIKey is XLUNGJPAWVZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3.C11H16O.C2H6/c1-24-17(14(19)15(23-24)16(20)26)21-11-7-9-25(10-8-11)18(27)22-12-5-3-4-6-13(12)28-2;12-11-5-8-1-7-2-9(6-11)10(11,3-7)4-8;1-2/h3-6,11,21H,7-10H2,1-2H3,(H2,20,26)(H,22,27);7-9,12H,1-6H2;1-2H3.

What are the key properties of 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol?

4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol has a molecular weight of 601.19 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol is sourced from PubChem (CID 143759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).