N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C32H41ClN8O2 — CID 59088679

About N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 59088679) has the molecular formula C32H41ClN8O2 and a molecular weight of 605.19 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 59088679
• Molecular Formula: C32H41ClN8O2
• Molecular Weight: 605.19 g/mol
• Exact Mass: 604.30
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: Cc1nnnn1CC1CCCCC1N1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C32H41ClN8O2/c1-22-36-37-38-41(22)21-26-8-4-5-9-30(26)39-14-16-40(17-15-39)32(43)29(18-23-10-12-27(33)13-11-23)35-31(42)28-19-24-6-2-3-7-25(24)20-34-28/h2-3,6-7,10-13,26,28-30,34H,4-5,8-9,14-21H2,1H3,(H,35,42)/t26?,28?,29-,30?/m0/s1
• InChIKey: SYRBJRDWHVVEGT-VWDUFITLSA-N
• XLogP: 2.78
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.19
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 59088679) is N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is Cc1nnnn1CC1CCCCC1N1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.

What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is SYRBJRDWHVVEGT-VWDUFITLSA-N. The full InChI is InChI=1S/C32H41ClN8O2/c1-22-36-37-38-41(22)21-26-8-4-5-9-30(26)39-14-16-40(17-15-39)32(43)29(18-23-10-12-27(33)13-11-23)35-31(42)28-19-24-6-2-3-7-25(24)20-34-28/h2-3,6-7,10-13,26,28-30,34H,4-5,8-9,14-21H2,1H3,(H,35,42)/t26?,28?,29-,30?/m0/s1.

What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 605.19 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-1-[4-[2-[(5-methyltetrazol-1-yl)methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 59088679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).