trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide

C24H30N4O4 — CID 71451734

IUPACtrans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1
InChIKeyWWNQYNHRFUFYFD-BHIYHBOVSA-N
MW438.53 g/mol
LogP2.43
Rot. Bonds4

About trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide

trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (PubChem CID 71451734) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
PubChem CID71451734
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Nametrans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1
InChIKeyWWNQYNHRFUFYFD-BHIYHBOVSA-N
XLogP2.43
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide (CID 71451734) is trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is WWNQYNHRFUFYFD-BHIYHBOVSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-13-27(17-6-7-20-21(12-17)32-15-31-20)10-11-28(16)23(30)19-5-3-2-4-18(19)22(29)26-24(14-25)8-9-24/h6-7,12,16,18-19H,2-5,8-11,13,15H2,1H3,(H,26,29)/t16-,18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide?
trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 71451734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).