molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide

C31H56N6O2 — CID 155740757

IUPACmolecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.[H][H]
InChIInChI=1S/C31H54N6O2.H2/c1-24(2)36-21-28-11-12-29(22-36)37(28)31-33-19-27(20-34-31)26-13-17-35(18-14-26)16-10-8-6-5-7-9-15-32-30(38)23-39-25(3)4;/h19-20,24-26,28-29H,5-18,21-23H2,1-4H3,(H,32,38);1H
InChIKeyFSDLXPLLCVSXDE-UHFFFAOYSA-N
MW544.83 g/mol
LogP4.85
Rot. Bonds15

About molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide

molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide (PubChem CID 155740757) has the molecular formula C31H56N6O2 and a molecular weight of 544.83 g/mol. Its IUPAC name is molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide.

Molecular Properties

Compound Namemolecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
PubChem CID155740757
Molecular FormulaC31H56N6O2
Molecular Weight544.83 g/mol
Exact Mass544.45
IUPAC Namemolecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
SMILESCC(C)OCC(=O)NCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.[H][H]
InChIInChI=1S/C31H54N6O2.H2/c1-24(2)36-21-28-11-12-29(22-36)37(28)31-33-19-27(20-34-31)26-13-17-35(18-14-26)16-10-8-6-5-7-9-15-32-30(38)23-39-25(3)4;/h19-20,24-26,28-29H,5-18,21-23H2,1-4H3,(H,32,38);1H
InChIKeyFSDLXPLLCVSXDE-UHFFFAOYSA-N
XLogP4.85
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide with MolForge

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Related Compounds

(4aR,8aS)-6-[4-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174316910
4-((R)-4-{2-[(3S,4S)-3-Amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66601487
4-((R)-4-{2-[(3S,4S)-3-tert-butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606550
propan-2-yl 4-[(4R)-4-[2-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentyl]piperidine-1-carboxylate
CID 67133505
Propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
CID 91571677
2-methyl-N-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propanamide
CID 155402317
N-[7-[4-[2-[3-(1-iodoethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]heptyl]-2-propan-2-yloxyacetamide
CID 155404662
N-[8-[4-[2-(2-ethyl-6-methyl-4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide
CID 155404663
N-[7-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]heptyl]-2-propan-2-yloxyacetamide
CID 155405089
N-[9-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]nonyl]-2-propan-2-yloxyacetamide
CID 155405091
1-[4-[2-(3-Propan-2-yl-3,7,8-triaza-1-phosphabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 155405238
3-Methyl-8-[5-[1-(8-propan-2-yloxyoctyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 155405392

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide?
The IUPAC name of molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide (CID 155740757) is molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide.
What is the SMILES notation for molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide?
The canonical SMILES for molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide is CC(C)OCC(=O)NCCCCCCCCN1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.[H][H].
What is the InChIKey of molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide?
The InChIKey is FSDLXPLLCVSXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N6O2.H2/c1-24(2)36-21-28-11-12-29(22-36)37(28)31-33-19-27(20-34-31)26-13-17-35(18-14-26)16-10-8-6-5-7-9-15-32-30(38)23-39-25(3)4;/h19-20,24-26,28-29H,5-18,21-23H2,1-4H3,(H,32,38);1H.
What are the key properties of molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide?
molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide has a molecular weight of 544.83 g/mol, XLogP of 4.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-[8-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]octyl]-2-propan-2-yloxyacetamide is sourced from PubChem (CID 155740757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).