1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one

C26H42N6O — CID 155740178

IUPAC1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCC(c3cnc(N4C5CCC4CN(C(C)C)C5)nc3)CC2)CC1
InChIInChI=1S/C26H42N6O/c1-4-25(33)30-13-9-22(10-14-30)29-11-7-20(8-12-29)21-15-27-26(28-16-21)32-23-5-6-24(32)18-31(17-23)19(2)3/h15-16,19-20,22-24H,4-14,17-18H2,1-3H3
InChIKeyKRPPGWQJPLZONV-UHFFFAOYSA-N
MW454.66 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one

1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 155740178) has the molecular formula C26H42N6O and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID155740178
Molecular FormulaC26H42N6O
Molecular Weight454.66 g/mol
Exact Mass454.34
IUPAC Name1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2CCC(c3cnc(N4C5CCC4CN(C(C)C)C5)nc3)CC2)CC1
InChIInChI=1S/C26H42N6O/c1-4-25(33)30-13-9-22(10-14-30)29-11-7-20(8-12-29)21-15-27-26(28-16-21)32-23-5-6-24(32)18-31(17-23)19(2)3/h15-16,19-20,22-24H,4-14,17-18H2,1-3H3
InChIKeyKRPPGWQJPLZONV-UHFFFAOYSA-N
XLogP3.12
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-Cyclopentyl-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70786979
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(5-propylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97118902
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[(3S)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97153711
4-[4-(1-Isobutyrylpiperidin-4-yl)piperazin-1-yl]-5-propylpyrimidine
CID 50961029
1'-(5-Isopropylpyrimidin-4-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56866667
2-[2-(Dimethylamino)ethyl]-9-(5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70733988
9-(5-Ethyl-2-methylpyrimidin-4-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70783267
piperidin-1-yl-[(1S,5R)-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 58503473
Piperidin-1-yl-(3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 66996021
1-[1-(5-Propan-2-ylpyrimidin-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 68212977
4-[(4-Butanoylpiperazin-1-yl)methyl]-5-(2,2-dimethylpropyl)-5,7,9-triazatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-8-carbonitrile
CID 142217374
3-Methyl-8-[5-(8-methyldecyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 153390420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one (CID 155740178) is 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(N2CCC(c3cnc(N4C5CCC4CN(C(C)C)C5)nc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is KRPPGWQJPLZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O/c1-4-25(33)30-13-9-22(10-14-30)29-11-7-20(8-12-29)21-15-27-26(28-16-21)32-23-5-6-24(32)18-31(17-23)19(2)3/h15-16,19-20,22-24H,4-14,17-18H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 454.66 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155740178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).