(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one

C25H32N6O3 — CID 135212195

IUPAC(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2C(=O)C3(CCC(N(C)Cc4ccc5c(c4)Cn4nnnc4-5)CC3)C[C@@H]2C)COC1O
InChIInChI=1S/C25H32N6O3/c1-15-11-25(24(33)31(15)21-14-34-23(32)16(21)2)8-6-19(7-9-25)29(3)12-17-4-5-20-18(10-17)13-30-22(20)26-27-28-30/h4-5,10,15,19,23,32H,6-9,11-14H2,1-3H3/t15-,19?,23?,25?/m0/s1
InChIKeyUJRDWBQOGWFMPA-ACIQRQKKSA-N
MW464.57 g/mol
LogP2.31
Rot. Bonds4

About (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one

(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one (PubChem CID 135212195) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one
PubChem CID135212195
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one
SMILESCC1=C(N2C(=O)C3(CCC(N(C)Cc4ccc5c(c4)Cn4nnnc4-5)CC3)C[C@@H]2C)COC1O
InChIInChI=1S/C25H32N6O3/c1-15-11-25(24(33)31(15)21-14-34-23(32)16(21)2)8-6-19(7-9-25)29(3)12-17-4-5-20-18(10-17)13-30-22(20)26-27-28-30/h4-5,10,15,19,23,32H,6-9,11-14H2,1-3H3/t15-,19?,23?,25?/m0/s1
InChIKeyUJRDWBQOGWFMPA-ACIQRQKKSA-N
XLogP2.31
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one (CID 135212195) is (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one is CC1=C(N2C(=O)C3(CCC(N(C)Cc4ccc5c(c4)Cn4nnnc4-5)CC3)C[C@@H]2C)COC1O.
What is the InChIKey of (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one?
The InChIKey is UJRDWBQOGWFMPA-ACIQRQKKSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-15-11-25(24(33)31(15)21-14-34-23(32)16(21)2)8-6-19(7-9-25)29(3)12-17-4-5-20-18(10-17)13-30-22(20)26-27-28-30/h4-5,10,15,19,23,32H,6-9,11-14H2,1-3H3/t15-,19?,23?,25?/m0/s1.
What are the key properties of (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one?
(3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one has a molecular weight of 464.57 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-hydroxy-4-methyl-2,5-dihydrofuran-3-yl)-3-methyl-8-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 135212195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).