(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

C17H22N4O2 — CID 97202958

IUPAC(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
SMILESCc1cc(C)c2c(N3CCC4(CC3)C[C@H](O)CO4)ncnc2n1
InChIInChI=1S/C17H22N4O2/c1-11-7-12(2)20-15-14(11)16(19-10-18-15)21-5-3-17(4-6-21)8-13(22)9-23-17/h7,10,13,22H,3-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeySAQAAXOFJRSQKX-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.76
Rot. Bonds1

About (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol

(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol (PubChem CID 97202958) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
PubChem CID97202958
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol
SMILESCc1cc(C)c2c(N3CCC4(CC3)C[C@H](O)CO4)ncnc2n1
InChIInChI=1S/C17H22N4O2/c1-11-7-12(2)20-15-14(11)16(19-10-18-15)21-5-3-17(4-6-21)8-13(22)9-23-17/h7,10,13,22H,3-6,8-9H2,1-2H3/t13-/m0/s1
InChIKeySAQAAXOFJRSQKX-ZDUSSCGKSA-N
XLogP1.76
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-5,7-dimethylpyrido[2,3-d]pyrimidine
CID 72870631
9-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane
CID 72857697
8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 72858507
5,7-dimethyl-4-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidine
CID 72874109
4-[4-(ethoxymethyl)piperidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine
CID 72930753
5,7-dimethyl-4-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)pyrido[2,3-d]pyrimidine
CID 72905652
(3S,4R)-9-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164697739
(1R)-1-[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3-phenylpropan-1-ol
CID 97203919
(3S,4S)-4-methyl-9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135108995
5,7-dimethyl-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
CID 72858601
[1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 72858923
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol?
The IUPAC name of (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol (CID 97202958) is (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol.
What is the SMILES notation for (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol?
The canonical SMILES for (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol is Cc1cc(C)c2c(N3CCC4(CC3)C[C@H](O)CO4)ncnc2n1.
What is the InChIKey of (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol?
The InChIKey is SAQAAXOFJRSQKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-7-12(2)20-15-14(11)16(19-10-18-15)21-5-3-17(4-6-21)8-13(22)9-23-17/h7,10,13,22H,3-6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol?
(3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol has a molecular weight of 314.39 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-ol is sourced from PubChem (CID 97202958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).