(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one

C29H41N3O — CID 130247131

IUPAC(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one
SMILESCN[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2cccnc2)CCC1
InChIInChI=1S/C29H41N3O/c1-23-26(20-24-10-6-11-24)13-7-16-29(30-2,27-14-4-3-5-15-27)17-9-19-32(28(23)33)22-25-12-8-18-31-21-25/h3-5,8,12,14-15,18,21,23-24,26,30H,6-7,9-11,13,16-17,19-20,22H2,1-2H3/t23?,26?,29-/m1/s1
InChIKeyWDOXMWJNHRMMAZ-JGVIILGRSA-N
MW447.67 g/mol
LogP5.93
Rot. Bonds6

About (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one

(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one (PubChem CID 130247131) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one.

Molecular Properties

Compound Name(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one
PubChem CID130247131
Molecular FormulaC29H41N3O
Molecular Weight447.67 g/mol
Exact Mass447.32
IUPAC Name(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one
SMILESCN[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2cccnc2)CCC1
InChIInChI=1S/C29H41N3O/c1-23-26(20-24-10-6-11-24)13-7-16-29(30-2,27-14-4-3-5-15-27)17-9-19-32(28(23)33)22-25-12-8-18-31-21-25/h3-5,8,12,14-15,18,21,23-24,26,30H,6-7,9-11,13,16-17,19-20,22H2,1-2H3/t23?,26?,29-/m1/s1
InChIKeyWDOXMWJNHRMMAZ-JGVIILGRSA-N
XLogP5.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one?
The IUPAC name of (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one (CID 130247131) is (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one.
What is the SMILES notation for (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one?
The canonical SMILES for (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one is CN[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2cccnc2)CCC1.
What is the InChIKey of (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one?
The InChIKey is WDOXMWJNHRMMAZ-JGVIILGRSA-N. The full InChI is InChI=1S/C29H41N3O/c1-23-26(20-24-10-6-11-24)13-7-16-29(30-2,27-14-4-3-5-15-27)17-9-19-32(28(23)33)22-25-12-8-18-31-21-25/h3-5,8,12,14-15,18,21,23-24,26,30H,6-7,9-11,13,16-17,19-20,22H2,1-2H3/t23?,26?,29-/m1/s1.
What are the key properties of (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one?
(8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one has a molecular weight of 447.67 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-(cyclobutylmethyl)-3-methyl-8-(methylamino)-8-phenyl-1-(pyridin-3-ylmethyl)-azacycloundecan-2-one is sourced from PubChem (CID 130247131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).