[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

C27H29ClN4O — CID 5156564

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C27H29ClN4O/c1-25(2)26(3)11-12-27(25,23-22(26)29-20-9-4-5-10-21(20)30-23)24(33)32-15-13-31(14-16-32)19-8-6-7-18(28)17-19/h4-10,17H,11-16H2,1-3H3
InChIKeyCFTJMUVIYPOMKI-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.96
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (PubChem CID 5156564) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
PubChem CID5156564
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C27H29ClN4O/c1-25(2)26(3)11-12-27(25,23-22(26)29-20-9-4-5-10-21(20)30-23)24(33)32-15-13-31(14-16-32)19-8-6-7-18(28)17-19/h4-10,17H,11-16H2,1-3H3
InChIKeyCFTJMUVIYPOMKI-UHFFFAOYSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 5174640
(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98208860
morpholin-4-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CID 5156346
N-(2,6-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5161943
3,4-dihydro-1H-isoquinolin-2-yl-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 3262290
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 5178532
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 78994262
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 136511944
(1-methylpiperidin-4-yl) 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 19154676

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (CID 5156564) is [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The InChIKey is CFTJMUVIYPOMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c1-25(2)26(3)11-12-27(25,23-22(26)29-20-9-4-5-10-21(20)30-23)24(33)32-15-13-31(14-16-32)19-8-6-7-18(28)17-19/h4-10,17H,11-16H2,1-3H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone has a molecular weight of 461.01 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5156564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).