N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide

C20H28N6O4 — CID 135095676

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide
SMILESCCCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3nc4ncccn4n3)CC2)[C@H]1O
InChIInChI=1S/C20H28N6O4/c1-3-5-14(27)23-19(2)8-13-30-20(17(19)29)6-11-25(12-7-20)16(28)15-22-18-21-9-4-10-26(18)24-15/h4,9-10,17,29H,3,5-8,11-13H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
InChIKeyDRZCIOSRZVBXQV-PKOBYXMFSA-N
MW416.48 g/mol
LogP0.56
Rot. Bonds4

About N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide (PubChem CID 135095676) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide
PubChem CID135095676
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide
SMILESCCCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3nc4ncccn4n3)CC2)[C@H]1O
InChIInChI=1S/C20H28N6O4/c1-3-5-14(27)23-19(2)8-13-30-20(17(19)29)6-11-25(12-7-20)16(28)15-22-18-21-9-4-10-26(18)24-15/h4,9-10,17,29H,3,5-8,11-13H2,1-2H3,(H,23,27)/t17-,19+/m0/s1
InChIKeyDRZCIOSRZVBXQV-PKOBYXMFSA-N
XLogP0.56
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide (CID 135095676) is N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide is CCCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3nc4ncccn4n3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide?
The InChIKey is DRZCIOSRZVBXQV-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-3-5-14(27)23-19(2)8-13-30-20(17(19)29)6-11-25(12-7-20)16(28)15-22-18-21-9-4-10-26(18)24-15/h4,9-10,17,29H,3,5-8,11-13H2,1-2H3,(H,23,27)/t17-,19+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide has a molecular weight of 416.48 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]butanamide is sourced from PubChem (CID 135095676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).