1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C32H45N5O5S — CID 133071167

IUPAC1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCS(=O)(=O)N1CCN(Cc2cccnc2)CC(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1
InChIInChI=1S/C32H45N5O5S/c1-43(40,41)37-20-19-35(23-26-8-7-15-33-22-26)24-28(25-37)30(38)36-17-13-32(14-18-36)12-6-2-3-9-27-10-4-5-11-29(27)42-21-16-34-31(32)39/h4-5,7-8,10-11,15,22,28H,2-3,6,9,12-14,16-21,23-25H2,1H3,(H,34,39)
InChIKeyAPNBZZICTJEGKS-UHFFFAOYSA-N
MW611.81 g/mol
LogP2.70
Rot. Bonds4

About 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133071167) has the molecular formula C32H45N5O5S and a molecular weight of 611.81 g/mol. Its IUPAC name is 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID133071167
Molecular FormulaC32H45N5O5S
Molecular Weight611.81 g/mol
Exact Mass611.31
IUPAC Name1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCS(=O)(=O)N1CCN(Cc2cccnc2)CC(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1
InChIInChI=1S/C32H45N5O5S/c1-43(40,41)37-20-19-35(23-26-8-7-15-33-22-26)24-28(25-37)30(38)36-17-13-32(14-18-36)12-6-2-3-9-27-10-4-5-11-29(27)42-21-16-34-31(32)39/h4-5,7-8,10-11,15,22,28H,2-3,6,9,12-14,16-21,23-25H2,1H3,(H,34,39)
InChIKeyAPNBZZICTJEGKS-UHFFFAOYSA-N
XLogP2.70
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1-methylsulfonyl-4-(oxan-4-yl)-N-[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)ethyl]-1,4-diazepane-6-carboxamide
CID 133071836
cyclohexyl-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067150
1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070882
1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070750
1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066610
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110074958
1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067136
1'-[2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065503
N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 110066697
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092
1-[3-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]azetidin-1-yl]ethanone
CID 110066364

Frequently Asked Questions

What is the IUPAC name of 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133071167) is 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CS(=O)(=O)N1CCN(Cc2cccnc2)CC(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)C1.
What is the InChIKey of 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is APNBZZICTJEGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S/c1-43(40,41)37-20-19-35(23-26-8-7-15-33-22-26)24-28(25-37)30(38)36-17-13-32(14-18-36)12-6-2-3-9-27-10-4-5-11-29(27)42-21-16-34-31(32)39/h4-5,7-8,10-11,15,22,28H,2-3,6,9,12-14,16-21,23-25H2,1H3,(H,34,39).
What are the key properties of 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 611.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133071167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).