1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide

C20H30N6O3 — CID 169422223

IUPAC1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@@]2(C)CCOC3(CCN(Cc4cnc[nH]4)CC3)[C@@H]2O)n1
InChIInChI=1S/C20H30N6O3/c1-3-26-8-4-16(24-26)17(27)23-19(2)7-11-29-20(18(19)28)5-9-25(10-6-20)13-15-12-21-14-22-15/h4,8,12,14,18,28H,3,5-7,9-11,13H2,1-2H3,(H,21,22)(H,23,27)/t18-,19+/m1/s1
InChIKeyDATNZCRUJKSWEH-MOPGFXCFSA-N
MW402.50 g/mol
LogP0.93
Rot. Bonds5

About 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide

1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide (PubChem CID 169422223) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide
PubChem CID169422223
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@@]2(C)CCOC3(CCN(Cc4cnc[nH]4)CC3)[C@@H]2O)n1
InChIInChI=1S/C20H30N6O3/c1-3-26-8-4-16(24-26)17(27)23-19(2)7-11-29-20(18(19)28)5-9-25(10-6-20)13-15-12-21-14-22-15/h4,8,12,14,18,28H,3,5-7,9-11,13H2,1-2H3,(H,21,22)(H,23,27)/t18-,19+/m1/s1
InChIKeyDATNZCRUJKSWEH-MOPGFXCFSA-N
XLogP0.93
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide (CID 169422223) is 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide is CCn1ccc(C(=O)N[C@@]2(C)CCOC3(CCN(Cc4cnc[nH]4)CC3)[C@@H]2O)n1.
What is the InChIKey of 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide?
The InChIKey is DATNZCRUJKSWEH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-3-26-8-4-16(24-26)17(27)23-19(2)7-11-29-20(18(19)28)5-9-25(10-6-20)13-15-12-21-14-22-15/h4,8,12,14,18,28H,3,5-7,9-11,13H2,1-2H3,(H,21,22)(H,23,27)/t18-,19+/m1/s1.
What are the key properties of 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide?
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 169422223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).