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8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C26H29N7O4 — CID 118115316

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(C(=O)C5CCOC5)CC4)cnc32)cc1
InChIInChI=1S/C26H29N7O4/c1-36-21-4-2-18(3-5-21)15-32-23-22(24-28-17-29-33(24)26(32)35)12-19(13-27-23)14-30-7-9-31(10-8-30)25(34)20-6-11-37-16-20/h2-5,12-13,17,20H,6-11,14-16H2,1H3
InChIKeyZYTPLEJKZJWOFR-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.18
Rot. Bonds6

About 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 118115316) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID118115316
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(C(=O)C5CCOC5)CC4)cnc32)cc1
InChIInChI=1S/C26H29N7O4/c1-36-21-4-2-18(3-5-21)15-32-23-22(24-28-17-29-33(24)26(32)35)12-19(13-27-23)14-30-7-9-31(10-8-30)25(34)20-6-11-37-16-20/h2-5,12-13,17,20H,6-11,14-16H2,1H3
InChIKeyZYTPLEJKZJWOFR-UHFFFAOYSA-N
XLogP1.18
TPSA107.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 118115316) is 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCN(C(=O)C5CCOC5)CC4)cnc32)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is ZYTPLEJKZJWOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-36-21-4-2-18(3-5-21)15-32-23-22(24-28-17-29-33(24)26(32)35)12-19(13-27-23)14-30-7-9-31(10-8-30)25(34)20-6-11-37-16-20/h2-5,12-13,17,20H,6-11,14-16H2,1H3.
What are the key properties of 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 503.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 118115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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