1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

C35H41NO — CID 130292178

IUPAC1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
SMILESCc1ccc(-c2ccc(CCCC(=O)c3ccc4c(c3)[C@@]3(C)CCC(CC5CC5)C(C4)[C@@H]3C)cc2)cn1
InChIInChI=1S/C35H41NO/c1-23-7-12-31(22-36-23)27-13-10-25(11-14-27)5-4-6-34(37)30-16-15-29-20-32-24(2)35(3,33(29)21-30)18-17-28(32)19-26-8-9-26/h7,10-16,21-22,24,26,28,32H,4-6,8-9,17-20H2,1-3H3/t24-,28?,32?,35-/m0/s1
InChIKeyQANWEDUQALOLJV-JDELHHTMSA-N
MW491.72 g/mol
LogP8.54
Rot. Bonds8

About 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (PubChem CID 130292178) has the molecular formula C35H41NO and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
PubChem CID130292178
Molecular FormulaC35H41NO
Molecular Weight491.72 g/mol
Exact Mass491.32
IUPAC Name1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
SMILESCc1ccc(-c2ccc(CCCC(=O)c3ccc4c(c3)[C@@]3(C)CCC(CC5CC5)C(C4)[C@@H]3C)cc2)cn1
InChIInChI=1S/C35H41NO/c1-23-7-12-31(22-36-23)27-13-10-25(11-14-27)5-4-6-34(37)30-16-15-29-20-32-24(2)35(3,33(29)21-30)18-17-28(32)19-26-8-9-26/h7,10-16,21-22,24,26,28,32H,4-6,8-9,17-20H2,1-3H3/t24-,28?,32?,35-/m0/s1
InChIKeyQANWEDUQALOLJV-JDELHHTMSA-N
XLogP8.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The IUPAC name of 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (CID 130292178) is 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The canonical SMILES for 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is Cc1ccc(-c2ccc(CCCC(=O)c3ccc4c(c3)[C@@]3(C)CCC(CC5CC5)C(C4)[C@@H]3C)cc2)cn1.
What is the InChIKey of 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The InChIKey is QANWEDUQALOLJV-JDELHHTMSA-N. The full InChI is InChI=1S/C35H41NO/c1-23-7-12-31(22-36-23)27-13-10-25(11-14-27)5-4-6-34(37)30-16-15-29-20-32-24(2)35(3,33(29)21-30)18-17-28(32)19-26-8-9-26/h7,10-16,21-22,24,26,28,32H,4-6,8-9,17-20H2,1-3H3/t24-,28?,32?,35-/m0/s1.
What are the key properties of 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one has a molecular weight of 491.72 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-4-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is sourced from PubChem (CID 130292178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).