(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H46ClN3O3S — CID 59875577

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 59875577) has the molecular formula C34H46ClN3O3S and a molecular weight of 612.28 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 59875577
• Molecular Formula: C34H46ClN3O3S
• Molecular Weight: 612.28 g/mol
• Exact Mass: 611.29
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CC(C)S(=O)CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C34H46ClN3O3S/c1-24(2)42(41)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30/h6-9,12-15,24,28,30-31,36H,3-5,10-11,16-23H2,1-2H3,(H,37,39)/t30-,31-,42?/m1/s1
• InChIKey: RPXKQPRRXQRBPS-YGXICHDLSA-N
• XLogP: 5.43
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.28
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 59875577) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)S(=O)CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is RPXKQPRRXQRBPS-YGXICHDLSA-N. The full InChI is InChI=1S/C34H46ClN3O3S/c1-24(2)42(41)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30/h6-9,12-15,24,28,30-31,36H,3-5,10-11,16-23H2,1-2H3,(H,37,39)/t30-,31-,42?/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 612.28 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 59875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).