(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C32H41N5O — CID 142025893

IUPAC(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C3(c4ccc(-n5ccnc5)cc4)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C32H41N5O/c1-24-6-5-7-25(2)29(24)30(38)34-17-14-31(4,15-18-34)36-20-21-37(26(3)22-36)32(12-13-32)27-8-10-28(11-9-27)35-19-16-33-23-35/h5-11,16,19,23,26H,12-15,17-18,20-22H2,1-4H3/t26-/m0/s1
InChIKeyOFGCLCQLEYBIJV-SANMLTNESA-N
MW511.71 g/mol
LogP5.18
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 142025893) has the molecular formula C32H41N5O and a molecular weight of 511.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID142025893
Molecular FormulaC32H41N5O
Molecular Weight511.71 g/mol
Exact Mass511.33
IUPAC Name(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C3(c4ccc(-n5ccnc5)cc4)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C32H41N5O/c1-24-6-5-7-25(2)29(24)30(38)34-17-14-31(4,15-18-34)36-20-21-37(26(3)22-36)32(12-13-32)27-8-10-28(11-9-27)35-19-16-33-23-35/h5-11,16,19,23,26H,12-15,17-18,20-22H2,1-4H3/t26-/m0/s1
InChIKeyOFGCLCQLEYBIJV-SANMLTNESA-N
XLogP5.18
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 21336262
1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)piperidin-1-yl]ethanone
CID 23118279
[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
N-(2,6-dimethylphenyl)-4-imidazol-1-ylbenzamide;hydrochloride
CID 23044294
(4-imidazol-1-ylphenyl)-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70777670
[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 163669016
(3-imidazol-1-ylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 166209446
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
1-(4-imidazol-1-ylphenyl)cyclopentane-1-carboxylic acid
CID 117394133

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 142025893) is (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C3(c4ccc(-n5ccnc5)cc4)CC3)[C@@H](C)C2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is OFGCLCQLEYBIJV-SANMLTNESA-N. The full InChI is InChI=1S/C32H41N5O/c1-24-6-5-7-25(2)29(24)30(38)34-17-14-31(4,15-18-34)36-20-21-37(26(3)22-36)32(12-13-32)27-8-10-28(11-9-27)35-19-16-33-23-35/h5-11,16,19,23,26H,12-15,17-18,20-22H2,1-4H3/t26-/m0/s1.
What are the key properties of (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 511.71 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 142025893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).