(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

C25H38N2O4 — CID 130396054

IUPAC(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2=O)[C@@H]1C
InChIInChI=1S/C25H38N2O4/c1-18-23-24(28)21-7-6-20(26-9-11-30-14-15-31-13-12-29-3)16-22(21)25(18,2)8-10-27(23)17-19-4-5-19/h6-7,16,18-19,23,26H,4-5,8-15,17H2,1-3H3/t18-,23-,25-/m0/s1
InChIKeyAZUWVIGALJZGFG-WYRQLCSISA-N
MW430.59 g/mol
LogP3.35
Rot. Bonds12

About (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one

(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 130396054) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID130396054
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2=O)[C@@H]1C
InChIInChI=1S/C25H38N2O4/c1-18-23-24(28)21-7-6-20(26-9-11-30-14-15-31-13-12-29-3)16-22(21)25(18,2)8-10-27(23)17-19-4-5-19/h6-7,16,18-19,23,26H,4-5,8-15,17H2,1-3H3/t18-,23-,25-/m0/s1
InChIKeyAZUWVIGALJZGFG-WYRQLCSISA-N
XLogP3.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 130396054) is (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCOCCOCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2=O)[C@@H]1C.
What is the InChIKey of (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is AZUWVIGALJZGFG-WYRQLCSISA-N. The full InChI is InChI=1S/C25H38N2O4/c1-18-23-24(28)21-7-6-20(26-9-11-30-14-15-31-13-12-29-3)16-22(21)25(18,2)8-10-27(23)17-19-4-5-19/h6-7,16,18-19,23,26H,4-5,8-15,17H2,1-3H3/t18-,23-,25-/m0/s1.
What are the key properties of (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 430.59 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-10-(cyclopropylmethyl)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 130396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).