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

C29H45N3O4 — CID 126482286

IUPAC(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCN1CCN(c2ccc3c(c2)[C@]2(C)CCN(CC4CC4)[C@H](C3=O)[C@@H]2C)CC1
InChIInChI=1S/C29H45N3O4/c1-22-27-28(33)25-7-6-24(20-26(25)29(22,2)8-9-32(27)21-23-4-5-23)31-12-10-30(11-13-31)14-15-35-18-19-36-17-16-34-3/h6-7,20,22-23,27H,4-5,8-19,21H2,1-3H3/t22-,27-,29+/m0/s1
InChIKeyLZCOSDXSQQIXQB-DETITRACSA-N
MW499.70 g/mol
LogP3.06
Rot. Bonds12

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

(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 126482286) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID126482286
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOCCOCCN1CCN(c2ccc3c(c2)[C@]2(C)CCN(CC4CC4)[C@H](C3=O)[C@@H]2C)CC1
InChIInChI=1S/C29H45N3O4/c1-22-27-28(33)25-7-6-24(20-26(25)29(22,2)8-9-32(27)21-23-4-5-23)31-12-10-30(11-13-31)14-15-35-18-19-36-17-16-34-3/h6-7,20,22-23,27H,4-5,8-19,21H2,1-3H3/t22-,27-,29+/m0/s1
InChIKeyLZCOSDXSQQIXQB-DETITRACSA-N
XLogP3.06
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-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 (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 126482286) is (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCOCCOCCN1CCN(c2ccc3c(c2)[C@]2(C)CCN(CC4CC4)[C@H](C3=O)[C@@H]2C)CC1.
What is the InChIKey of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is LZCOSDXSQQIXQB-DETITRACSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-22-27-28(33)25-7-6-24(20-26(25)29(22,2)8-9-32(27)21-23-4-5-23)31-12-10-30(11-13-31)14-15-35-18-19-36-17-16-34-3/h6-7,20,22-23,27H,4-5,8-19,21H2,1-3H3/t22-,27-,29+/m0/s1.
What are the key properties of (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 499.70 g/mol, XLogP of 3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 126482286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).