(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C33H45ClN8O2 — CID 90955828

IUPAC(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCn1ccnc1C(=O)N1CCC(N)CC1[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C33H45ClN8O2/c1-39-18-14-37-30(39)32(44)42-15-11-27(35)20-29(42)28(19-24-7-9-26(34)10-8-24)31(43)40-16-12-33(13-17-40,21-41-23-36-22-38-41)25-5-3-2-4-6-25/h7-10,14,18,22-23,25,27-29H,2-6,11-13,15-17,19-21,35H2,1H3/t27?,28-,29?/m1/s1
InChIKeyHSBVQWARHMTUIQ-YOXBCDPKSA-N
MW621.23 g/mol
LogP4.35
Rot. Bonds8

About (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 90955828) has the molecular formula C33H45ClN8O2 and a molecular weight of 621.23 g/mol. Its IUPAC name is (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID90955828
Molecular FormulaC33H45ClN8O2
Molecular Weight621.23 g/mol
Exact Mass620.34
IUPAC Name(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCn1ccnc1C(=O)N1CCC(N)CC1[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C33H45ClN8O2/c1-39-18-14-37-30(39)32(44)42-15-11-27(35)20-29(42)28(19-24-7-9-26(34)10-8-24)31(43)40-16-12-33(13-17-40,21-41-23-36-22-38-41)25-5-3-2-4-6-25/h7-10,14,18,22-23,25,27-29H,2-6,11-13,15-17,19-21,35H2,1H3/t27?,28-,29?/m1/s1
InChIKeyHSBVQWARHMTUIQ-YOXBCDPKSA-N
XLogP4.35
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 90955828) is (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is Cn1ccnc1C(=O)N1CCC(N)CC1[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is HSBVQWARHMTUIQ-YOXBCDPKSA-N. The full InChI is InChI=1S/C33H45ClN8O2/c1-39-18-14-37-30(39)32(44)42-15-11-27(35)20-29(42)28(19-24-7-9-26(34)10-8-24)31(43)40-16-12-33(13-17-40,21-41-23-36-22-38-41)25-5-3-2-4-6-25/h7-10,14,18,22-23,25,27-29H,2-6,11-13,15-17,19-21,35H2,1H3/t27?,28-,29?/m1/s1.
What are the key properties of (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
(2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 621.23 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-amino-1-(1-methylimidazole-2-carbonyl)piperidin-2-yl]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90955828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).