4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane

C27H39N5O2 — CID 151712953

IUPAC4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane
SMILESCOc1cc(OC)cc(N2CCC(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)C2)c1
InChIInChI=1S/C27H39N5O2/c1-21-15-22(5-9-28-21)30-11-7-27(8-12-30)20-32(14-13-29(27)2)23-6-10-31(19-23)24-16-25(33-3)18-26(17-24)34-4/h5,9,15-18,23H,6-8,10-14,19-20H2,1-4H3
InChIKeyRGYBAONVCCBSRN-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.27
Rot. Bonds5

About 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane

4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane (PubChem CID 151712953) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane
PubChem CID151712953
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Name4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane
SMILESCOc1cc(OC)cc(N2CCC(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)C2)c1
InChIInChI=1S/C27H39N5O2/c1-21-15-22(5-9-28-21)30-11-7-27(8-12-30)20-32(14-13-29(27)2)23-6-10-31(19-23)24-16-25(33-3)18-26(17-24)34-4/h5,9,15-18,23H,6-8,10-14,19-20H2,1-4H3
InChIKeyRGYBAONVCCBSRN-UHFFFAOYSA-N
XLogP3.27
TPSA44.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane (CID 151712953) is 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane is COc1cc(OC)cc(N2CCC(N3CCN(C)C4(CCN(c5ccnc(C)c5)CC4)C3)C2)c1.
What is the InChIKey of 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is RGYBAONVCCBSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-21-15-22(5-9-28-21)30-11-7-27(8-12-30)20-32(14-13-29(27)2)23-6-10-31(19-23)24-16-25(33-3)18-26(17-24)34-4/h5,9,15-18,23H,6-8,10-14,19-20H2,1-4H3.
What are the key properties of 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane?
4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 465.64 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-methyl-9-(2-methyl-4-pyridinyl)-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 151712953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).