N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

C19H30N4O5 — CID 166619371

IUPACN-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)CCOC2(CCN(c3cc(OC)nc(OC)n3)CC2)[C@@H]1O
InChIInChI=1S/C19H30N4O5/c1-5-14(24)22-18(2)8-11-28-19(16(18)25)6-9-23(10-7-19)13-12-15(26-3)21-17(20-13)27-4/h12,16,25H,5-11H2,1-4H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyBBSFCDITQNGFLU-AEFFLSMTSA-N
MW394.47 g/mol
LogP0.90
Rot. Bonds5

About N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 166619371) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
PubChem CID166619371
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC NameN-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)CCOC2(CCN(c3cc(OC)nc(OC)n3)CC2)[C@@H]1O
InChIInChI=1S/C19H30N4O5/c1-5-14(24)22-18(2)8-11-28-19(16(18)25)6-9-23(10-7-19)13-12-15(26-3)21-17(20-13)27-4/h12,16,25H,5-11H2,1-4H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyBBSFCDITQNGFLU-AEFFLSMTSA-N
XLogP0.90
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-(4,6-Dimethoxypyrimidin-2-YL)-1-oxa-9-azaspiro[5.5]undecan-5-OL
CID 72893430
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 156818392
N-[rel-(4R,5S)-9-(5-fluoro-4-methoxy-2-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]propanamide
CID 137338886
N-[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 172680677
(5R)-9-(4,6-dimethoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97199554
(5S)-9-(4,6-dimethoxypyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97199555
rel-(4R,5S)-9-(2-amino-6-methoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135100062
rel-(4R,5S)-9-(2-amino-6-isopropoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135114315
N-[rel-(4R,5S)-9-(6-amino-4-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-ethoxyacetamide
CID 137337255
N-[rel-(3R,4S)-9-(2,6-dimethoxy-4-pyrimidinyl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-(methylthio)acetamide
CID 137338440
N-{rel-(4R,5S)-9-[6-amino-2-(1-pyrrolidinyl)-4-pyrimidinyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl}propanamide
CID 137339623
rel-(4R,5S)-9-(2,6-dimethoxy-4-pyrimidinyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 137340075

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The IUPAC name of N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (CID 166619371) is N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.
What is the SMILES notation for N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The canonical SMILES for N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@@]1(C)CCOC2(CCN(c3cc(OC)nc(OC)n3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The InChIKey is BBSFCDITQNGFLU-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-5-14(24)22-18(2)8-11-28-19(16(18)25)6-9-23(10-7-19)13-12-15(26-3)21-17(20-13)27-4/h12,16,25H,5-11H2,1-4H3,(H,22,24)/t16-,18+/m1/s1.
What are the key properties of N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 394.47 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-(2,6-dimethoxypyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 166619371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).