[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone

C31H26N2O2 — CID 57411085

IUPAC[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone
SMILESCC(C)=CC1(C)CCc2c(c3ccccc3c3nc4cc(C(=O)c5ccccc5)ccc4nc23)O1
InChIInChI=1S/C31H26N2O2/c1-19(2)18-31(3)16-15-24-28-27(22-11-7-8-12-23(22)30(24)35-31)33-26-17-21(13-14-25(26)32-28)29(34)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3
InChIKeyQLPHXIBPQGKDDQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.22
Rot. Bonds3

About [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone

[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone (PubChem CID 57411085) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone
PubChem CID57411085
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone
SMILESCC(C)=CC1(C)CCc2c(c3ccccc3c3nc4cc(C(=O)c5ccccc5)ccc4nc23)O1
InChIInChI=1S/C31H26N2O2/c1-19(2)18-31(3)16-15-24-28-27(22-11-7-8-12-23(22)30(24)35-31)33-26-17-21(13-14-25(26)32-28)29(34)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3
InChIKeyQLPHXIBPQGKDDQ-UHFFFAOYSA-N
XLogP7.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone?
The IUPAC name of [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone (CID 57411085) is [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone.
What is the SMILES notation for [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone?
The canonical SMILES for [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone is CC(C)=CC1(C)CCc2c(c3ccccc3c3nc4cc(C(=O)c5ccccc5)ccc4nc23)O1.
What is the InChIKey of [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone?
The InChIKey is QLPHXIBPQGKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-19(2)18-31(3)16-15-24-28-27(22-11-7-8-12-23(22)30(24)35-31)33-26-17-21(13-14-25(26)32-28)29(34)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3.
What are the key properties of [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone?
[5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone has a molecular weight of 458.56 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-5-(2-methylprop-1-enyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16(21),17,19-nonaen-18-yl]-phenylmethanone is sourced from PubChem (CID 57411085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).