trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C27H36N4O3 — CID 25129043

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1
InChIInChI=1S/C27H36N4O3/c1-18-16-30(20-9-10-21(19-7-8-19)24(15-20)34-2)13-14-31(18)26(33)23-6-4-3-5-22(23)25(32)29-27(17-28)11-12-27/h9-10,15,18-19,22-23H,3-8,11-14,16H2,1-2H3,(H,29,32)/t18-,22-,23-/m1/s1
InChIKeyXJSVWCQEXZGLLO-SXSPYAJSSA-N
MW464.61 g/mol
LogP3.59
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 25129043) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID25129043
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1
InChIInChI=1S/C27H36N4O3/c1-18-16-30(20-9-10-21(19-7-8-19)24(15-20)34-2)13-14-31(18)26(33)23-6-4-3-5-22(23)25(32)29-27(17-28)11-12-27/h9-10,15,18-19,22-23H,3-8,11-14,16H2,1-2H3,(H,29,32)/t18-,22-,23-/m1/s1
InChIKeyXJSVWCQEXZGLLO-SXSPYAJSSA-N
XLogP3.59
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 25129043) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is XJSVWCQEXZGLLO-SXSPYAJSSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18-16-30(20-9-10-21(19-7-8-19)24(15-20)34-2)13-14-31(18)26(33)23-6-4-3-5-22(23)25(32)29-27(17-28)11-12-27/h9-10,15,18-19,22-23H,3-8,11-14,16H2,1-2H3,(H,29,32)/t18-,22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25129043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).