6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C25H35NO4 — CID 90259218

IUPAC6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCOc1cc(CC2CC2)c2c(c1)C13CCNC(C2)C1(O)CC(OCC(C)C)C(=O)C3
InChIInChI=1S/C25H35NO4/c1-15(2)14-30-22-13-25(28)23-11-19-17(8-16-4-5-16)9-18(29-3)10-20(19)24(25,6-7-26-23)12-21(22)27/h9-10,15-16,22-23,26,28H,4-8,11-14H2,1-3H3
InChIKeyQVJFVYXKVHGIAR-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.94
Rot. Bonds6

About 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 90259218) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID90259218
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCOc1cc(CC2CC2)c2c(c1)C13CCNC(C2)C1(O)CC(OCC(C)C)C(=O)C3
InChIInChI=1S/C25H35NO4/c1-15(2)14-30-22-13-25(28)23-11-19-17(8-16-4-5-16)9-18(29-3)10-20(19)24(25,6-7-26-23)12-21(22)27/h9-10,15-16,22-23,26,28H,4-8,11-14H2,1-3H3
InChIKeyQVJFVYXKVHGIAR-UHFFFAOYSA-N
XLogP2.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 90259218) is 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is COc1cc(CC2CC2)c2c(c1)C13CCNC(C2)C1(O)CC(OCC(C)C)C(=O)C3.
What is the InChIKey of 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is QVJFVYXKVHGIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-15(2)14-30-22-13-25(28)23-11-19-17(8-16-4-5-16)9-18(29-3)10-20(19)24(25,6-7-26-23)12-21(22)27/h9-10,15-16,22-23,26,28H,4-8,11-14H2,1-3H3.
What are the key properties of 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 413.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-(2-methylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 90259218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).