(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate

C27H37N5O3 — CID 177077746

IUPAC(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)Oc1cnc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1
InChIInChI=1S/C27H37N5O3/c1-19(2)34-24-12-28-25(29-13-24)31-14-20(3)32(21(4)15-31)26(33)35-23-10-27(11-23)17-30(18-27)16-22-8-6-5-7-9-22/h5-9,12-13,19-21,23H,10-11,14-18H2,1-4H3/t20-,21+
InChIKeyCQBPRAKXDMEAFT-OYRHEFFESA-N
MW479.63 g/mol
LogP3.96
Rot. Bonds6

About (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 177077746) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID177077746
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESCC(C)Oc1cnc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1
InChIInChI=1S/C27H37N5O3/c1-19(2)34-24-12-28-25(29-13-24)31-14-20(3)32(21(4)15-31)26(33)35-23-10-27(11-23)17-30(18-27)16-22-8-6-5-7-9-22/h5-9,12-13,19-21,23H,10-11,14-18H2,1-4H3/t20-,21+
InChIKeyCQBPRAKXDMEAFT-OYRHEFFESA-N
XLogP3.96
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 177077748
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 4-[5-(2-fluoroethoxy)pyrimidin-2-yl]piperazine-2-carboxylate;ethane
CID 167450310
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704537
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate (CID 177077746) is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate is CC(C)Oc1cnc(N2C[C@@H](C)N(C(=O)OC3CC4(C3)CN(Cc3ccccc3)C4)[C@@H](C)C2)nc1.
What is the InChIKey of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is CQBPRAKXDMEAFT-OYRHEFFESA-N. The full InChI is InChI=1S/C27H37N5O3/c1-19(2)34-24-12-28-25(29-13-24)31-14-20(3)32(21(4)15-31)26(33)35-23-10-27(11-23)17-30(18-27)16-22-8-6-5-7-9-22/h5-9,12-13,19-21,23H,10-11,14-18H2,1-4H3/t20-,21+.
What are the key properties of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate?
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 177077746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).