2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C20H31N5O4 — CID 169412491

IUPAC2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)NCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cnc(C)nc3)CC2)[C@@H]1O
InChIInChI=1S/C20H31N5O4/c1-14-21-10-16(11-22-14)13-25-7-4-20(5-8-25)18(28)19(3,6-9-29-20)24-17(27)12-23-15(2)26/h10-11,18,28H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKeyAECBKVFJUYZHOG-MOPGFXCFSA-N
MW405.50 g/mol
LogP-0.09
Rot. Bonds5

About 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 169412491) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID169412491
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)NCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cnc(C)nc3)CC2)[C@@H]1O
InChIInChI=1S/C20H31N5O4/c1-14-21-10-16(11-22-14)13-25-7-4-20(5-8-25)18(28)19(3,6-9-29-20)24-17(27)12-23-15(2)26/h10-11,18,28H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
InChIKeyAECBKVFJUYZHOG-MOPGFXCFSA-N
XLogP-0.09
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide with MolForge

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Related Compounds

2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137340141
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-prop-2-enoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 137343814
2-acetamido-N-[(4R,5S)-9-(6-cyano-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137334514
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-9-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344254
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 169421077
N-[(4R,5S)-5-hydroxy-4-methyl-9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137336138
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid
CID 154917476
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 169412491) is 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)NCC(=O)N[C@@]1(C)CCOC2(CCN(Cc3cnc(C)nc3)CC2)[C@@H]1O.
What is the InChIKey of 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is AECBKVFJUYZHOG-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H31N5O4/c1-14-21-10-16(11-22-14)13-25-7-4-20(5-8-25)18(28)19(3,6-9-29-20)24-17(27)12-23-15(2)26/h10-11,18,28H,4-9,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1.
What are the key properties of 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 405.50 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4S,5R)-5-hydroxy-4-methyl-9-[(2-methylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 169412491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).