22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one

C29H26N2O3 — CID 139218109

IUPAC22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one
SMILESCOc1ccc(C2c3c(nc4c(c3N)C(=O)CC(C)(C)C4)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C29H26N2O3/c1-29(2)14-20-25(21(32)15-29)27(30)26-23(17-8-11-18(33-3)12-9-17)24-19-7-5-4-6-16(19)10-13-22(24)34-28(26)31-20/h4-13,23H,14-15H2,1-3H3,(H2,30,31)
InChIKeyZGVVVOUJLUDSDU-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.27
Rot. Bonds2

About 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one

22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one (PubChem CID 139218109) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one.

Molecular Properties

Compound Name22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one
PubChem CID139218109
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one
SMILESCOc1ccc(C2c3c(nc4c(c3N)C(=O)CC(C)(C)C4)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C29H26N2O3/c1-29(2)14-20-25(21(32)15-29)27(30)26-23(17-8-11-18(33-3)12-9-17)24-19-7-5-4-6-16(19)10-13-22(24)34-28(26)31-20/h4-13,23H,14-15H2,1-3H3,(H2,30,31)
InChIKeyZGVVVOUJLUDSDU-UHFFFAOYSA-N
XLogP6.27
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one?
The IUPAC name of 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one (CID 139218109) is 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one.
What is the SMILES notation for 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one?
The canonical SMILES for 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one is COc1ccc(C2c3c(nc4c(c3N)C(=O)CC(C)(C)C4)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one?
The InChIKey is ZGVVVOUJLUDSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-29(2)14-20-25(21(32)15-29)27(30)26-23(17-8-11-18(33-3)12-9-17)24-19-7-5-4-6-16(19)10-13-22(24)34-28(26)31-20/h4-13,23H,14-15H2,1-3H3,(H2,30,31).
What are the key properties of 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one?
22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one has a molecular weight of 450.54 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one is sourced from PubChem (CID 139218109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).