4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide

C36H41ClN6O2 — CID 175821211

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide
SMILESC[C@@H]1CN(c2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(N)=O)c2cc3cc[nH]c3nc2O1
InChIInChI=1S/C36H41ClN6O2/c1-23-21-43(32-18-25-11-13-39-34(25)40-35(32)45-23)31-19-28(8-9-29(31)33(38)44)42-16-14-41(15-17-42)22-26-10-12-36(2,3)20-30(26)24-4-6-27(37)7-5-24/h4-9,11,13,18-19,23H,10,12,14-17,20-22H2,1-3H3,(H2,38,44)(H,39,40)/t23-/m1/s1
InChIKeyWJJBDMHXIAWKDH-HSZRJFAPSA-N
MW625.22 g/mol
LogP7.02
Rot. Bonds6

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide (PubChem CID 175821211) has the molecular formula C36H41ClN6O2 and a molecular weight of 625.22 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide
PubChem CID175821211
Molecular FormulaC36H41ClN6O2
Molecular Weight625.22 g/mol
Exact Mass624.30
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide
SMILESC[C@@H]1CN(c2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(N)=O)c2cc3cc[nH]c3nc2O1
InChIInChI=1S/C36H41ClN6O2/c1-23-21-43(32-18-25-11-13-39-34(25)40-35(32)45-23)31-19-28(8-9-29(31)33(38)44)42-16-14-41(15-17-42)22-26-10-12-36(2,3)20-30(26)24-4-6-27(37)7-5-24/h4-9,11,13,18-19,23H,10,12,14-17,20-22H2,1-3H3,(H2,38,44)(H,39,40)/t23-/m1/s1
InChIKeyWJJBDMHXIAWKDH-HSZRJFAPSA-N
XLogP7.02
TPSA90.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.22
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide with MolForge

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Related Compounds

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide
CID 146404273
4-[1-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 175883569
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-[(13R)-13-methyl-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]benzamide
CID 146663543
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-[[(3S)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide
CID 170924713
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[12-(hydroxymethyl)-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 146404261
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid
CID 146404095
5-[3-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenoxy]-1H-pyrrolo[2,3-b]pyridine
CID 146258952
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404537
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 146663532
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663563

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide (CID 175821211) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide is C[C@@H]1CN(c2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(N)=O)c2cc3cc[nH]c3nc2O1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide?
The InChIKey is WJJBDMHXIAWKDH-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H41ClN6O2/c1-23-21-43(32-18-25-11-13-39-34(25)40-35(32)45-23)31-19-28(8-9-29(31)33(38)44)42-16-14-41(15-17-42)22-26-10-12-36(2,3)20-30(26)24-4-6-27(37)7-5-24/h4-9,11,13,18-19,23H,10,12,14-17,20-22H2,1-3H3,(H2,38,44)(H,39,40)/t23-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide has a molecular weight of 625.22 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide is sourced from PubChem (CID 175821211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).