2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol

C23H28N4O2 — CID 71007766

IUPAC2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(C)ncc42)C2CCCN2CC3)cc1
InChIInChI=1S/C23H28N4O2/c1-15-24-13-20-22(25-15)21-18-5-4-11-26(18)12-10-19(21)27(20)14-23(2,28)16-6-8-17(29-3)9-7-16/h6-9,13,18,28H,4-5,10-12,14H2,1-3H3
InChIKeyNXSBQRZOAVIKFB-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.35
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol

2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol (PubChem CID 71007766) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol
PubChem CID71007766
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cn2c3c(c4nc(C)ncc42)C2CCCN2CC3)cc1
InChIInChI=1S/C23H28N4O2/c1-15-24-13-20-22(25-15)21-18-5-4-11-26(18)12-10-19(21)27(20)14-23(2,28)16-6-8-17(29-3)9-7-16/h6-9,13,18,28H,4-5,10-12,14H2,1-3H3
InChIKeyNXSBQRZOAVIKFB-UHFFFAOYSA-N
XLogP3.35
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol?
The IUPAC name of 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol (CID 71007766) is 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ncc42)C2CCCN2CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol?
The InChIKey is NXSBQRZOAVIKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15-24-13-20-22(25-15)21-18-5-4-11-26(18)12-10-19(21)27(20)14-23(2,28)16-6-8-17(29-3)9-7-16/h6-9,13,18,28H,4-5,10-12,14H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol?
2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol has a molecular weight of 392.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol is sourced from PubChem (CID 71007766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).