(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

C25H28N3O3- — CID 6958162

IUPAC(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(N2CCN(c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-18-6-10-20(11-7-18)27-14-16-28(17-15-27)21-12-8-19(9-13-21)26-24(29)22-4-2-3-5-23(22)25(30)31/h2-3,6-13,22-23H,4-5,14-17H2,1H3,(H,26,29)(H,30,31)/p-1/t22-,23-/m1/s1
InChIKeyVICYZKBRPPBXCB-DHIUTWEWSA-M
MW418.52 g/mol
LogP2.59
Rot. Bonds5

About (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6958162) has the molecular formula C25H28N3O3- and a molecular weight of 418.52 g/mol. Its IUPAC name is (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6958162
Molecular FormulaC25H28N3O3-
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Name(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(N2CCN(c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-18-6-10-20(11-7-18)27-14-16-28(17-15-27)21-12-8-19(9-13-21)26-24(29)22-4-2-3-5-23(22)25(30)31/h2-3,6-13,22-23H,4-5,14-17H2,1H3,(H,26,29)(H,30,31)/p-1/t22-,23-/m1/s1
InChIKeyVICYZKBRPPBXCB-DHIUTWEWSA-M
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958163
(1S,6R)-6-[[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981703
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1S,6S)-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6970208
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
(1R,6S)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6959118
(1R,6S)-6-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982011

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6958162) is (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1ccc(N2CCN(c3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VICYZKBRPPBXCB-DHIUTWEWSA-M. The full InChI is InChI=1S/C25H29N3O3/c1-18-6-10-20(11-7-18)27-14-16-28(17-15-27)21-12-8-19(9-13-21)26-24(29)22-4-2-3-5-23(22)25(30)31/h2-3,6-13,22-23H,4-5,14-17H2,1H3,(H,26,29)(H,30,31)/p-1/t22-,23-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6958162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).