2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone

C27H33ClN4O2 — CID 10504924

IUPAC2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1
InChIInChI=1S/C27H33ClN4O2/c1-19(33)32-11-3-4-20(18-32)16-25(34)30-12-14-31(15-13-30)27-24-9-8-23(28)17-22(24)7-6-21-5-2-10-29-26(21)27/h2,5,8-10,17,20,27H,3-4,6-7,11-16,18H2,1H3
InChIKeyNACLMRMBLJHXKV-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.72
Rot. Bonds3

About 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone

2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone (PubChem CID 10504924) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
PubChem CID10504924
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1
InChIInChI=1S/C27H33ClN4O2/c1-19(33)32-11-3-4-20(18-32)16-25(34)30-12-14-31(15-13-30)27-24-9-8-23(28)17-22(24)7-6-21-5-2-10-29-26(21)27/h2,5,8-10,17,20,27H,3-4,6-7,11-16,18H2,1H3
InChIKeyNACLMRMBLJHXKV-UHFFFAOYSA-N
XLogP3.72
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

Loratadine
CID 3957
Rupatadine
CID 133017
Sch 37370
CID 60680
Sch 40338
CID 9950564
(S)-2-(4-Chlorophenyl)-2-Pyridin-3-Yl-1-[4-[4-(Trifluoromethyl)phenyl]piperazin-1-Yl]ethanone
CID 71720882
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
[4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl](5-methyl-3-pyridinyl)methanone
CID 10365366
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
Sch-44342
CID 9845545
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}piperazin-1-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 9959504
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663
N-Methyldesloratadine
CID 31843

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone (CID 10504924) is 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone is CC(=O)N1CCCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1.
What is the InChIKey of 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone?
The InChIKey is NACLMRMBLJHXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-19(33)32-11-3-4-20(18-32)16-25(34)30-12-14-31(15-13-30)27-24-9-8-23(28)17-22(24)7-6-21-5-2-10-29-26(21)27/h2,5,8-10,17,20,27H,3-4,6-7,11-16,18H2,1H3.
What are the key properties of 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone has a molecular weight of 481.04 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-3-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10504924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).