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

C21H29NO4 — CID 126493029

IUPAC(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOc1c(O)ccc2c1[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
InChIInChI=1S/C21H29NO4/c1-13-18-19(24)15-6-7-16(23)20(26-11-10-25-3)17(15)21(13,2)8-9-22(18)12-14-4-5-14/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3/t13-,18?,21+/m0/s1
InChIKeyPMUHWQMYPLFWJN-MVDNPXKASA-N
MW359.47 g/mol
LogP2.99
Rot. Bonds6

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

(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (PubChem CID 126493029) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
PubChem CID126493029
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
SMILESCOCCOc1c(O)ccc2c1[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C
InChIInChI=1S/C21H29NO4/c1-13-18-19(24)15-6-7-16(23)20(26-11-10-25-3)17(15)21(13,2)8-9-22(18)12-14-4-5-14/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3/t13-,18?,21+/m0/s1
InChIKeyPMUHWQMYPLFWJN-MVDNPXKASA-N
XLogP2.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,9S,13R)-10-(cyclopropylmethyl)-4-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 126483071
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9R,13S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 50909104
(1R,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one;hydrochloride
CID 3054740
(1S,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-5-(methoxymethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400397
(1S,13R)-4-amino-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 10334091
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(2-hydroxyethoxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 130400437
(1R,13R)-10-(cyclopropylmethyl)-4-[4-(4-methoxybutan-2-yloxy)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 146975059
(1R,13R)-10-(cyclopropylmethyl)-4-isocyano-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 140767726
(1R,13R)-10-(cyclopropylmethyl)-4-[2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propyl]anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 147837100
(1R,13R)-10-(cyclopropylmethyl)-4-[2-(3-methoxypropyl)anilino]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 158341075
(1R,9S,13R)-4-(benzhydrylideneamino)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 11826463

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one (CID 126493029) is (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-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,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is COCCOc1c(O)ccc2c1[C@]1(C)CCN(CC3CC3)C(C2=O)[C@@H]1C.
What is the InChIKey of (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
The InChIKey is PMUHWQMYPLFWJN-MVDNPXKASA-N. The full InChI is InChI=1S/C21H29NO4/c1-13-18-19(24)15-6-7-16(23)20(26-11-10-25-3)17(15)21(13,2)8-9-22(18)12-14-4-5-14/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3/t13-,18?,21+/m0/s1.
What are the key properties of (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one?
(1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one has a molecular weight of 359.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-10-(cyclopropylmethyl)-4-hydroxy-3-(2-methoxyethoxy)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one is sourced from PubChem (CID 126493029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).