N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C25H29ClN4O2 — CID 53049727

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCC1Cn2c(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc3cccc(c32)O1
InChIInChI=1S/C25H29ClN4O2/c1-2-21-17-30-22(15-18-5-3-8-23(32-21)24(18)30)25(31)27-9-10-28-11-13-29(14-12-28)20-7-4-6-19(26)16-20/h3-8,15-16,21H,2,9-14,17H2,1H3,(H,27,31)
InChIKeyFNRFSLWZZBLTMF-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.02
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 53049727) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID53049727
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCCC1Cn2c(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc3cccc(c32)O1
InChIInChI=1S/C25H29ClN4O2/c1-2-21-17-30-22(15-18-5-3-8-23(32-21)24(18)30)25(31)27-9-10-28-11-13-29(14-12-28)20-7-4-6-19(26)16-20/h3-8,15-16,21H,2,9-14,17H2,1H3,(H,27,31)
InChIKeyFNRFSLWZZBLTMF-UHFFFAOYSA-N
XLogP4.02
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S)-5-chloro-10-ethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063403
(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 95063320
(10R)-5-chloro-10-ethyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063398
N-[(4-ethoxyphenyl)methyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049730
(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063404
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850944
(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 93065065
(2S,5R)-5-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]oxolane-2-carboxamide
CID 120801708
2,4-dichloro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885246
(2S)-1-acetyl-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 25271329
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089588

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 53049727) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is CCC1Cn2c(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc3cccc(c32)O1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is FNRFSLWZZBLTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-2-21-17-30-22(15-18-5-3-8-23(32-21)24(18)30)25(31)27-9-10-28-11-13-29(14-12-28)20-7-4-6-19(26)16-20/h3-8,15-16,21H,2,9-14,17H2,1H3,(H,27,31).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 53049727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).