N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C20H29N5O4 — CID 169418022

IUPACN-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COC3(CCN(Cc4cncn4C)CC3)C[C@]2(C)O)no1
InChIInChI=1S/C20H29N5O4/c1-14-8-16(23-29-14)18(26)22-17-11-28-20(12-19(17,2)27)4-6-25(7-5-20)10-15-9-21-13-24(15)3/h8-9,13,17,27H,4-7,10-12H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
InChIKeyURZSHFAHFHBMEE-HKUYNNGSSA-N
MW403.48 g/mol
LogP1.02
Rot. Bonds4

About N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 169418022) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID169418022
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC NameN-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2COC3(CCN(Cc4cncn4C)CC3)C[C@]2(C)O)no1
InChIInChI=1S/C20H29N5O4/c1-14-8-16(23-29-14)18(26)22-17-11-28-20(12-19(17,2)27)4-6-25(7-5-20)10-15-9-21-13-24(15)3/h8-9,13,17,27H,4-7,10-12H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
InChIKeyURZSHFAHFHBMEE-HKUYNNGSSA-N
XLogP1.02
TPSA105.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 169418022) is N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2COC3(CCN(Cc4cncn4C)CC3)C[C@]2(C)O)no1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is URZSHFAHFHBMEE-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-14-8-16(23-29-14)18(26)22-17-11-28-20(12-19(17,2)27)4-6-25(7-5-20)10-15-9-21-13-24(15)3/h8-9,13,17,27H,4-7,10-12H2,1-3H3,(H,22,26)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 169418022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).