1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one

C36H41NO2 — CID 130291656

IUPAC1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one
SMILESC[C@H]1[C@H]2Cc3ccc(C(=O)CCCc4ccc(-c5ccc6c(c5)CCO6)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C36H41NO2/c1-24-33-22-29-12-13-30(21-32(29)36(24,2)17-18-37(33)23-26-6-7-26)34(38)5-3-4-25-8-10-27(11-9-25)28-14-15-35-31(20-28)16-19-39-35/h8-15,20-21,24,26,33H,3-7,16-19,22-23H2,1-2H3/t24-,33+,36+/m0/s1
InChIKeyPIVJRWSDIIOUSK-BXBGPXFTSA-N
MW519.73 g/mol
LogP7.43
Rot. Bonds8

About 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one

1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one (PubChem CID 130291656) has the molecular formula C36H41NO2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one
PubChem CID130291656
Molecular FormulaC36H41NO2
Molecular Weight519.73 g/mol
Exact Mass519.31
IUPAC Name1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one
SMILESC[C@H]1[C@H]2Cc3ccc(C(=O)CCCc4ccc(-c5ccc6c(c5)CCO6)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIInChI=1S/C36H41NO2/c1-24-33-22-29-12-13-30(21-32(29)36(24,2)17-18-37(33)23-26-6-7-26)34(38)5-3-4-25-8-10-27(11-9-25)28-14-15-35-31(20-28)16-19-39-35/h8-15,20-21,24,26,33H,3-7,16-19,22-23H2,1-2H3/t24-,33+,36+/m0/s1
InChIKeyPIVJRWSDIIOUSK-BXBGPXFTSA-N
XLogP7.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9R,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-(2-phenylphenyl)ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 67415236
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-[(E)-1-(2-methylidenehydrazinyl)prop-1-en-2-yl]phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 139326276
10-butyl-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123192548
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-N-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 101000893
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-piperidin-1-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;dihydrochloride
CID 45260329
(1S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4,5-diamine
CID 59334291
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylpentan-1-one
CID 65441462
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
(1S,17R)-14-(cyclopropylmethyl)-1,5,17-trimethyl-6,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaene
CID 59334295
1-(2,3-dihydro-1-benzofuran-5-yl)undecan-1-one
CID 102469747
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one?
The IUPAC name of 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one (CID 130291656) is 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one?
The canonical SMILES for 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one is C[C@H]1[C@H]2Cc3ccc(C(=O)CCCc4ccc(-c5ccc6c(c5)CCO6)cc4)cc3[C@]1(C)CCN2CC1CC1.
What is the InChIKey of 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one?
The InChIKey is PIVJRWSDIIOUSK-BXBGPXFTSA-N. The full InChI is InChI=1S/C36H41NO2/c1-24-33-22-29-12-13-30(21-32(29)36(24,2)17-18-37(33)23-26-6-7-26)34(38)5-3-4-25-8-10-27(11-9-25)28-14-15-35-31(20-28)16-19-39-35/h8-15,20-21,24,26,33H,3-7,16-19,22-23H2,1-2H3/t24-,33+,36+/m0/s1.
What are the key properties of 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one?
1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one has a molecular weight of 519.73 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]butan-1-one is sourced from PubChem (CID 130291656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).