2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C20H35N5O2 — CID 56751961

IUPAC2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCc1c(CN2CCN(C)C3(CCN(C(=O)OCC(C)C)CC3)C2)cnn1C
InChIInChI=1S/C20H35N5O2/c1-16(2)14-27-19(26)25-8-6-20(7-9-25)15-24(11-10-22(20)4)13-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3
InChIKeySIHOUWOFVBUKID-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.10
Rot. Bonds4

About 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 56751961) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID56751961
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCc1c(CN2CCN(C)C3(CCN(C(=O)OCC(C)C)CC3)C2)cnn1C
InChIInChI=1S/C20H35N5O2/c1-16(2)14-27-19(26)25-8-6-20(7-9-25)15-24(11-10-22(20)4)13-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3
InChIKeySIHOUWOFVBUKID-UHFFFAOYSA-N
XLogP2.10
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 56751961) is 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is Cc1c(CN2CCN(C)C3(CCN(C(=O)OCC(C)C)CC3)C2)cnn1C.
What is the InChIKey of 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is SIHOUWOFVBUKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-16(2)14-27-19(26)25-8-6-20(7-9-25)15-24(11-10-22(20)4)13-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3.
What are the key properties of 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 56751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).