[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone

C25H26ClN3O4 — CID 95063389

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone
SMILESCC[C@H]1Cn2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C25H26ClN3O4/c1-2-17-14-29-20(12-18-19(26)4-6-22(33-17)24(18)29)25(30)28-9-7-27(8-10-28)13-16-3-5-21-23(11-16)32-15-31-21/h3-6,11-12,17H,2,7-10,13-15H2,1H3/t17-/m0/s1
InChIKeyHIHUXZBUNOJDBH-KRWDZBQOSA-N
MW467.95 g/mol
LogP4.15
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone (PubChem CID 95063389) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone
PubChem CID95063389
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone
SMILESCC[C@H]1Cn2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C25H26ClN3O4/c1-2-17-14-29-20(12-18-19(26)4-6-22(33-17)24(18)29)25(30)28-9-7-27(8-10-28)13-16-3-5-21-23(11-16)32-15-31-21/h3-6,11-12,17H,2,7-10,13-15H2,1H3/t17-/m0/s1
InChIKeyHIHUXZBUNOJDBH-KRWDZBQOSA-N
XLogP4.15
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone with MolForge

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
(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
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
(10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055476
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42759340
(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063383
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19293255

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone (CID 95063389) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone is CC[C@H]1Cn2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone?
The InChIKey is HIHUXZBUNOJDBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-17-14-29-20(12-18-19(26)4-6-22(33-17)24(18)29)25(30)28-9-7-27(8-10-28)13-16-3-5-21-23(11-16)32-15-31-21/h3-6,11-12,17H,2,7-10,13-15H2,1H3/t17-/m0/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone has a molecular weight of 467.95 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone is sourced from PubChem (CID 95063389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).