4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone

C34H38N4O — CID 157367442

IUPAC4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone
SMILESCC(=O)n1cc2c3c(cccc31)C13CC1(C)CN(C)C3C2.CN1CC2(C)CC23c2cccc4[nH]cc(c24)CC13
InChIInChI=1S/C18H20N2O.C16H18N2/c1-11(21)20-8-12-7-15-18(9-17(18,2)10-19(15)3)13-5-4-6-14(20)16(12)13;1-15-8-16(15)11-4-3-5-12-14(11)10(7-17-12)6-13(16)18(2)9-15/h4-6,8,15H,7,9-10H2,1-3H3;3-5,7,13,17H,6,8-9H2,1-2H3
InChIKeyBJIXBTXYXBKAPG-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.51
Rot. Bonds

About 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone

4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone (PubChem CID 157367442) has the molecular formula C34H38N4O and a molecular weight of 518.71 g/mol. Its IUPAC name is 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone
PubChem CID157367442
Molecular FormulaC34H38N4O
Molecular Weight518.71 g/mol
Exact Mass518.30
IUPAC Name4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone
SMILESCC(=O)n1cc2c3c(cccc31)C13CC1(C)CN(C)C3C2.CN1CC2(C)CC23c2cccc4[nH]cc(c24)CC13
InChIInChI=1S/C18H20N2O.C16H18N2/c1-11(21)20-8-12-7-15-18(9-17(18,2)10-19(15)3)13-5-4-6-14(20)16(12)13;1-15-8-16(15)11-4-3-5-12-14(11)10(7-17-12)6-13(16)18(2)9-15/h4-6,8,15H,7,9-10H2,1-3H3;3-5,7,13,17H,6,8-9H2,1-2H3
InChIKeyBJIXBTXYXBKAPG-UHFFFAOYSA-N
XLogP5.51
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone?
The IUPAC name of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone (CID 157367442) is 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone.
What is the SMILES notation for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone?
The canonical SMILES for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone is CC(=O)n1cc2c3c(cccc31)C13CC1(C)CN(C)C3C2.CN1CC2(C)CC23c2cccc4[nH]cc(c24)CC13.
What is the InChIKey of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone?
The InChIKey is BJIXBTXYXBKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.C16H18N2/c1-11(21)20-8-12-7-15-18(9-17(18,2)10-19(15)3)13-5-4-6-14(20)16(12)13;1-15-8-16(15)11-4-3-5-12-14(11)10(7-17-12)6-13(16)18(2)9-15/h4-6,8,15H,7,9-10H2,1-3H3;3-5,7,13,17H,6,8-9H2,1-2H3.
What are the key properties of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone?
4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone has a molecular weight of 518.71 g/mol, XLogP of 5.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;1-(4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-11-yl)ethanone is sourced from PubChem (CID 157367442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).