8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C26H29N5O4 — CID 110188160

IUPAC8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H29N5O4/c1-33-24-8-6-20-25(27-24)30-10-2-4-21(30)26(32)31(20)11-3-9-28-12-14-29(15-13-28)17-19-5-7-22-23(16-19)35-18-34-22/h2,4-8,10,16H,3,9,11-15,17-18H2,1H3
InChIKeySGZVIGYOZFKWNZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.59
Rot. Bonds7

About 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110188160) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110188160
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H29N5O4/c1-33-24-8-6-20-25(27-24)30-10-2-4-21(30)26(32)31(20)11-3-9-28-12-14-29(15-13-28)17-19-5-7-22-23(16-19)35-18-34-22/h2,4-8,10,16H,3,9,11-15,17-18H2,1H3
InChIKeySGZVIGYOZFKWNZ-UHFFFAOYSA-N
XLogP2.59
TPSA73.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188156
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46807523
3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride
CID 110188064
12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188733
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]butyl]-4-(2-methylpropyl)-1,2,4-thiadiazolidine-3,5-dione
CID 171616659
1-[[3-(1,3-benzodioxol-5-yl)-4-methoxyphenyl]methyl]-4-(2-methoxyethyl)piperazine
CID 165425066
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
CID 102369427
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 2460451
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173293
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110188160) is 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is COc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is SGZVIGYOZFKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-33-24-8-6-20-25(27-24)30-10-2-4-21(30)26(32)31(20)11-3-9-28-12-14-29(15-13-28)17-19-5-7-22-23(16-19)35-18-34-22/h2,4-8,10,16H,3,9,11-15,17-18H2,1H3.
What are the key properties of 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 475.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110188160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).