N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide

C22H31N5O3 — CID 175661571

IUPACN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1nc2ccc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C22H31N5O3/c1-13(2)21-24-15-8-7-14(11-16(15)25-21)22(30)26(3)17-5-4-6-18(20(17)29)27-10-9-23-19(28)12-27/h7-8,11,13,17-18,20,29H,4-6,9-10,12H2,1-3H3,(H,23,28)(H,24,25)/t17-,18-,20-/m1/s1
InChIKeyOICKPMLRVCLSPE-QWFCFKBJSA-N
MW413.52 g/mol
LogP1.47
Rot. Bonds4

About N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide

N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 175661571) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID175661571
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
SMILESCC(C)c1nc2ccc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C22H31N5O3/c1-13(2)21-24-15-8-7-14(11-16(15)25-21)22(30)26(3)17-5-4-6-18(20(17)29)27-10-9-23-19(28)12-27/h7-8,11,13,17-18,20,29H,4-6,9-10,12H2,1-3H3,(H,23,28)(H,24,25)/t17-,18-,20-/m1/s1
InChIKeyOICKPMLRVCLSPE-QWFCFKBJSA-N
XLogP1.47
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide (CID 175661571) is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide is CC(C)c1nc2ccc(C(=O)N(C)[C@@H]3CCC[C@@H](N4CCNC(=O)C4)[C@@H]3O)cc2[nH]1.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is OICKPMLRVCLSPE-QWFCFKBJSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-13(2)21-24-15-8-7-14(11-16(15)25-21)22(30)26(3)17-5-4-6-18(20(17)29)27-10-9-23-19(28)12-27/h7-8,11,13,17-18,20,29H,4-6,9-10,12H2,1-3H3,(H,23,28)(H,24,25)/t17-,18-,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide?
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 175661571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).