1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one

C36H49N5O3S — CID 133070088

IUPAC1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)nc(C2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C36H49N5O3S/c1-29-25-33(38-36(37-29)32-18-14-24-41(28-32)45(2,43)44)20-21-35(42)40-23-13-6-4-3-5-12-22-39(26-30-15-8-7-9-16-30)34-19-11-10-17-31(34)27-40/h7-11,15-17,19,25,32H,3-6,12-14,18,20-24,26-28H2,1-2H3
InChIKeyRVOLVILKVXTAQT-UHFFFAOYSA-N
MW631.89 g/mol
LogP6.25
Rot. Bonds7

About 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one

1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one (PubChem CID 133070088) has the molecular formula C36H49N5O3S and a molecular weight of 631.89 g/mol. Its IUPAC name is 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one
PubChem CID133070088
Molecular FormulaC36H49N5O3S
Molecular Weight631.89 g/mol
Exact Mass631.36
IUPAC Name1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)nc(C2CCCN(S(C)(=O)=O)C2)n1
InChIInChI=1S/C36H49N5O3S/c1-29-25-33(38-36(37-29)32-18-14-24-41(28-32)45(2,43)44)20-21-35(42)40-23-13-6-4-3-5-12-22-39(26-30-15-8-7-9-16-30)34-19-11-10-17-31(34)27-40/h7-11,15-17,19,25,32H,3-6,12-14,18,20-24,26-28H2,1-2H3
InChIKeyRVOLVILKVXTAQT-UHFFFAOYSA-N
XLogP6.25
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.89
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

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2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 16224246
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
CID 44407436
4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]-N-methylsulfonylcyclohexane-1-carboxamide
CID 118724781
N-[7-(hydroxyamino)-7-oxoheptyl]-1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 145955000
N-[8-(hydroxyamino)-8-oxooctyl]-1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 145959360
1-[4-(2-Aminoquinazolin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 44275456
[4-(2-Aminoquinazolin-4-yl)piperidin-1-yl]-cyclohexylmethanone
CID 44275509
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CID 27478148
2-Phenyl-4-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidine
CID 53137585
(1-(Methylsulfonyl)piperidin-4-yl)(4-(6-phenylpyrimidin-4-yl)piperazin-1-yl)methanone
CID 56764806
8-(6-Ethyl-2-methyl-4-pyrimidinyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one (CID 133070088) is 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one is Cc1cc(CCC(=O)N2CCCCCCCCN(Cc3ccccc3)c3ccccc3C2)nc(C2CCCN(S(C)(=O)=O)C2)n1.
What is the InChIKey of 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one?
The InChIKey is RVOLVILKVXTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O3S/c1-29-25-33(38-36(37-29)32-18-14-24-41(28-32)45(2,43)44)20-21-35(42)40-23-13-6-4-3-5-12-22-39(26-30-15-8-7-9-16-30)34-19-11-10-17-31(34)27-40/h7-11,15-17,19,25,32H,3-6,12-14,18,20-24,26-28H2,1-2H3.
What are the key properties of 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one?
1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one has a molecular weight of 631.89 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-3-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 133070088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).