2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

C16H24N4O3 — CID 97487438

IUPAC2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C16H24N4O3/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19)/t13-,16-/m1/s1
InChIKeyDKMXCBMQOWYYPG-CZUORRHYSA-N
MW320.39 g/mol
LogP1.08
Rot. Bonds5

About 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 97487438) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID97487438
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCOCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1
InChIInChI=1S/C16H24N4O3/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19)/t13-,16-/m1/s1
InChIKeyDKMXCBMQOWYYPG-CZUORRHYSA-N
XLogP1.08
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189
N-[[(5R,7S)-2-(2-methoxyacetyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475247
(5-methylfuran-2-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477842
N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852719
2-(2-methylphenoxy)-1-[(2S,5R)-2-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
CID 124809052
N-[[(5R,7S)-2-(2-ethoxyacetyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475500
N-[[(5R,7S)-2-(pyridine-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837745
2-methoxy-N-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide
CID 97474810
N-[[(5S,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]benzamide
CID 124781029
N-[[(5R,7S)-2-(thiophene-3-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475132
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452360
N-[[(5R,7R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833747

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (CID 97487438) is 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is COCC(=O)N1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.
What is the InChIKey of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is DKMXCBMQOWYYPG-CZUORRHYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-22-11-14(21)20-9-6-16(12-20)5-2-4-13(23-16)10-19-15-17-7-3-8-18-15/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,17,18,19)/t13-,16-/m1/s1.
What are the key properties of 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 97487438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).