8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C32H28N6O5 — CID 173481621

IUPAC8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2c3nc(-c4cc(=CO)c(=CO)cc4C)nc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C32H28N6O5/c1-19-12-22(16-39)23(17-40)13-26(19)29-35-30-27(33-18-37(30)14-20-4-8-24(42-2)9-5-20)28-31(36-29)38(32(41)34-28)15-21-6-10-25(43-3)11-7-21/h4-13,16-18,39-40H,14-15H2,1-3H3
InChIKeyPZZQJFBDEHWQJC-UHFFFAOYSA-N
MW576.61 g/mol
LogP3.17
Rot. Bonds7

About 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 173481621) has the molecular formula C32H28N6O5 and a molecular weight of 576.61 g/mol. Its IUPAC name is 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID173481621
Molecular FormulaC32H28N6O5
Molecular Weight576.61 g/mol
Exact Mass576.21
IUPAC Name8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2c3nc(-c4cc(=CO)c(=CO)cc4C)nc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C32H28N6O5/c1-19-12-22(16-39)23(17-40)13-26(19)29-35-30-27(33-18-37(30)14-20-4-8-24(42-2)9-5-20)28-31(36-29)38(32(41)34-28)15-21-6-10-25(43-3)11-7-21/h4-13,16-18,39-40H,14-15H2,1-3H3
InChIKeyPZZQJFBDEHWQJC-UHFFFAOYSA-N
XLogP3.17
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 173481621) is 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is COc1ccc(Cn2c3nc(-c4cc(=CO)c(=CO)cc4C)nc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1.
What is the InChIKey of 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is PZZQJFBDEHWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O5/c1-19-12-22(16-39)23(17-40)13-26(19)29-35-30-27(33-18-37(30)14-20-4-8-24(42-2)9-5-20)28-31(36-29)38(32(41)34-28)15-21-6-10-25(43-3)11-7-21/h4-13,16-18,39-40H,14-15H2,1-3H3.
What are the key properties of 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 576.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 173481621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).