[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone

C28H29N3O2 — CID 54023319

IUPAC[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
SMILESCc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1CC(CN1CCN(C)CC1)O3
InChIInChI=1S/C28H29N3O2/c1-19-26(28(32)23-10-5-8-20-7-3-4-9-22(20)23)24-11-6-12-25-27(24)31(19)18-21(33-25)17-30-15-13-29(2)14-16-30/h3-12,21H,13-18H2,1-2H3
InChIKeyLAKYFEGZJVSMCC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.34
Rot. Bonds4

About [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone

[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone (PubChem CID 54023319) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
PubChem CID54023319
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
SMILESCc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1CC(CN1CCN(C)CC1)O3
InChIInChI=1S/C28H29N3O2/c1-19-26(28(32)23-10-5-8-20-7-3-4-9-22(20)23)24-11-6-12-25-27(24)31(19)18-21(33-25)17-30-15-13-29(2)14-16-30/h3-12,21H,13-18H2,1-2H3
InChIKeyLAKYFEGZJVSMCC-UHFFFAOYSA-N
XLogP4.34
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone (CID 54023319) is [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone is Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1CC(CN1CCN(C)CC1)O3.
What is the InChIKey of [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is LAKYFEGZJVSMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-26(28(32)23-10-5-8-20-7-3-4-9-22(20)23)24-11-6-12-25-27(24)31(19)18-21(33-25)17-30-15-13-29(2)14-16-30/h3-12,21H,13-18H2,1-2H3.
What are the key properties of [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone?
[2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 439.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-10-[(4-methylpiperazin-1-yl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 54023319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).