(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C24H37NO3 — CID 90050524

IUPAC(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]1(CCCC(OC)OC)CCN(CC3CC3)[C@H](C2)[C@@H]1C
InChIInChI=1S/C24H37NO3/c1-17-22-14-19-9-10-20(26-2)15-21(19)24(17,11-5-6-23(27-3)28-4)12-13-25(22)16-18-7-8-18/h9-10,15,17-18,22-23H,5-8,11-14,16H2,1-4H3/t17-,22+,24+/m0/s1
InChIKeyWTNSXCOMEZDRTR-VXWZWFMZSA-N
MW387.56 g/mol
LogP4.40
Rot. Bonds9

About (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 90050524) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID90050524
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]1(CCCC(OC)OC)CCN(CC3CC3)[C@H](C2)[C@@H]1C
InChIInChI=1S/C24H37NO3/c1-17-22-14-19-9-10-20(26-2)15-21(19)24(17,11-5-6-23(27-3)28-4)12-13-25(22)16-18-7-8-18/h9-10,15,17-18,22-23H,5-8,11-14,16H2,1-4H3/t17-,22+,24+/m0/s1
InChIKeyWTNSXCOMEZDRTR-VXWZWFMZSA-N
XLogP4.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 90050524) is (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is COc1ccc2c(c1)[C@]1(CCCC(OC)OC)CCN(CC3CC3)[C@H](C2)[C@@H]1C.
What is the InChIKey of (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is WTNSXCOMEZDRTR-VXWZWFMZSA-N. The full InChI is InChI=1S/C24H37NO3/c1-17-22-14-19-9-10-20(26-2)15-21(19)24(17,11-5-6-23(27-3)28-4)12-13-25(22)16-18-7-8-18/h9-10,15,17-18,22-23H,5-8,11-14,16H2,1-4H3/t17-,22+,24+/m0/s1.
What are the key properties of (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 387.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R)-10-(cyclopropylmethyl)-1-(4,4-dimethoxybutyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 90050524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).