N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

C37H39N5O4 — CID 58733105

About N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide

N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58733105) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58733105
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C37H39N5O4/c43-32-22-34(46-33-13-7-6-12-30(32)33)35(44)40-31(21-26-14-15-27-8-4-5-9-28(27)20-26)36(45)41-18-16-37(17-19-41,23-42-25-38-24-39-42)29-10-2-1-3-11-29/h4-9,12-15,20,22,24-25,29,31H,1-3,10-11,16-19,21,23H2,(H,40,44)/t31-/m1/s1
• InChIKey: VSETWSSOOMLCAF-WJOKGBTCSA-N
• XLogP: 5.77
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide (CID 58733105) is N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccccc2o1.

What is the InChIKey of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is VSETWSSOOMLCAF-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H39N5O4/c43-32-22-34(46-33-13-7-6-12-30(32)33)35(44)40-31(21-26-14-15-27-8-4-5-9-28(27)20-26)36(45)41-18-16-37(17-19-41,23-42-25-38-24-39-42)29-10-2-1-3-11-29/h4-9,12-15,20,22,24-25,29,31H,1-3,10-11,16-19,21,23H2,(H,40,44)/t31-/m1/s1.

What are the key properties of N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide?

N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 617.75 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).