12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C32H30N4O2 — CID 118933216

IUPAC12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCc3nn4c(c3C2)C(=O)N(Cc2cccc3ccccc23)CC4)c2ccccc12
InChIInChI=1S/C32H30N4O2/c1-38-30-14-13-24(26-11-4-5-12-27(26)30)19-34-16-15-29-28(21-34)31-32(37)35(17-18-36(31)33-29)20-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21H2,1H3
InChIKeyQMGYUJCICUXMDA-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.41
Rot. Bonds5

About 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 118933216) has the molecular formula C32H30N4O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID118933216
Molecular FormulaC32H30N4O2
Molecular Weight502.62 g/mol
Exact Mass502.24
IUPAC Name12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(CN2CCc3nn4c(c3C2)C(=O)N(Cc2cccc3ccccc23)CC4)c2ccccc12
InChIInChI=1S/C32H30N4O2/c1-38-30-14-13-24(26-11-4-5-12-27(26)30)19-34-16-15-29-28(21-34)31-32(37)35(17-18-36(31)33-29)20-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21H2,1H3
InChIKeyQMGYUJCICUXMDA-UHFFFAOYSA-N
XLogP5.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 118933216) is 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is COc1ccc(CN2CCc3nn4c(c3C2)C(=O)N(Cc2cccc3ccccc23)CC4)c2ccccc12.
What is the InChIKey of 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is QMGYUJCICUXMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2/c1-38-30-14-13-24(26-11-4-5-12-27(26)30)19-34-16-15-29-28(21-34)31-32(37)35(17-18-36(31)33-29)20-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21H2,1H3.
What are the key properties of 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 502.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-methoxynaphthalen-1-yl)methyl]-4-(naphthalen-1-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 118933216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).