(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide

C16H25N5O2 — CID 97486729

IUPAC(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)NC(=O)N1CC[C@]2(C[C@H](N(C)c3ncccn3)CO2)C1
InChIInChI=1S/C16H25N5O2/c1-12(2)19-15(22)21-8-5-16(11-21)9-13(10-23-16)20(3)14-17-6-4-7-18-14/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,19,22)/t13-,16-/m0/s1
InChIKeyFWQYTILDLTWPPA-BBRMVZONSA-N
MW319.41 g/mol
LogP1.26
Rot. Bonds3

About (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide

(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 97486729) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID97486729
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)NC(=O)N1CC[C@]2(C[C@H](N(C)c3ncccn3)CO2)C1
InChIInChI=1S/C16H25N5O2/c1-12(2)19-15(22)21-8-5-16(11-21)9-13(10-23-16)20(3)14-17-6-4-7-18-14/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,19,22)/t13-,16-/m0/s1
InChIKeyFWQYTILDLTWPPA-BBRMVZONSA-N
XLogP1.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97486737
[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 97486705
[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486693
1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131133
3-[(6-methylpyridazin-3-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 134074869
(2R,3S)-2-N-methyl-5-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493125
[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 124958394
2-(dimethylamino)-1-[3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 110131158
(6R)-N-propan-2-yl-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97492184
2-(dimethylamino)-1-[3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 134076712
7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 97486729) is (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide is CC(C)NC(=O)N1CC[C@]2(C[C@H](N(C)c3ncccn3)CO2)C1.
What is the InChIKey of (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is FWQYTILDLTWPPA-BBRMVZONSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12(2)19-15(22)21-8-5-16(11-21)9-13(10-23-16)20(3)14-17-6-4-7-18-14/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,19,22)/t13-,16-/m0/s1.
What are the key properties of (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
(3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[methyl(pyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 97486729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).