(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C22H26N2OS — CID 25485049

IUPAC(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)s1
InChIInChI=1S/C22H26N2OS/c1-15-6-3-4-7-17(15)13-23-14-18-12-19(20-9-8-16(2)26-20)24-11-5-10-22(18,24)21(23)25/h3-4,6-9,18-19H,5,10-14H2,1-2H3/t18-,19-,22-/m0/s1
InChIKeyIHGJDMKDRSKXET-IPJJNNNSSA-N
MW366.53 g/mol
LogP4.30
Rot. Bonds3

About (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25485049) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25485049
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)s1
InChIInChI=1S/C22H26N2OS/c1-15-6-3-4-7-17(15)13-23-14-18-12-19(20-9-8-16(2)26-20)24-11-5-10-22(18,24)21(23)25/h3-4,6-9,18-19H,5,10-14H2,1-2H3/t18-,19-,22-/m0/s1
InChIKeyIHGJDMKDRSKXET-IPJJNNNSSA-N
XLogP4.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25485049) is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)s1.
What is the InChIKey of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is IHGJDMKDRSKXET-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-15-6-3-4-7-17(15)13-23-14-18-12-19(20-9-8-16(2)26-20)24-11-5-10-22(18,24)21(23)25/h3-4,6-9,18-19H,5,10-14H2,1-2H3/t18-,19-,22-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 366.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(5-methylthiophen-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25485049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).