2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H30N2O2 — CID 156611580

IUPAC2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CN2CCCCCCNC(=O)C3CCCC32)c1
InChIInChI=1S/C20H30N2O2/c1-24-17-9-6-8-16(14-17)15-22-13-5-3-2-4-12-21-20(23)18-10-7-11-19(18)22/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3,(H,21,23)
InChIKeyKPKNYINWMRQYTJ-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.36
Rot. Bonds3

About 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611580) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611580
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(CN2CCCCCCNC(=O)C3CCCC32)c1
InChIInChI=1S/C20H30N2O2/c1-24-17-9-6-8-16(14-17)15-22-13-5-3-2-4-12-21-20(23)18-10-7-11-19(18)22/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3,(H,21,23)
InChIKeyKPKNYINWMRQYTJ-UHFFFAOYSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
(1S,11R)-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199308
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
(8aR,11aS)-1-[(2,3-dimethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201577
2-[(6-methoxy-2-pyridinyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611594
(8aR,11aS)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201594
1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
5-[(3-methoxyphenyl)methyl]-1,5-diazacycloundecan-2-one
CID 110201407
2-acetyl-6-[2-(3-methoxyphenyl)acetyl]-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612148
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199306
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611580) is 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is COc1cccc(CN2CCCCCCNC(=O)C3CCCC32)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is KPKNYINWMRQYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-24-17-9-6-8-16(14-17)15-22-13-5-3-2-4-12-21-20(23)18-10-7-11-19(18)22/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3,(H,21,23).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 330.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).