N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide

C20H28N4O4 — CID 165426143

IUPACN-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide
SMILESC[C@]1(O)CC2(CCN(C(=O)c3ccnnc3)CC2)OC[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C20H28N4O4/c1-19(27)13-20(28-12-16(19)23-17(25)14-3-2-4-14)6-9-24(10-7-20)18(26)15-5-8-21-22-11-15/h5,8,11,14,16,27H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyRJNTXMDKSRXJTN-LPHOPBHVSA-N
MW388.47 g/mol
LogP0.91
Rot. Bonds3

About N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide

N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide (PubChem CID 165426143) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide
PubChem CID165426143
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide
SMILESC[C@]1(O)CC2(CCN(C(=O)c3ccnnc3)CC2)OC[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C20H28N4O4/c1-19(27)13-20(28-12-16(19)23-17(25)14-3-2-4-14)6-9-24(10-7-20)18(26)15-5-8-21-22-11-15/h5,8,11,14,16,27H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyRJNTXMDKSRXJTN-LPHOPBHVSA-N
XLogP0.91
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4S)-4-hydroxy-4-methyl-9-(1,6-naphthyridin-5-yl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclopropanecarboxamide
CID 164699844
[(3S)-3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone
CID 97450581
N-[(3R,4S)-3-hydroxy-3-methyl-9-(pyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110124997
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 110124969
N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 165419782
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
[(3S)-3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone
CID 97450643
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone
CID 131640830
N-[9-(3,5-dimethylbenzoyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 131680205
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 163305437

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide (CID 165426143) is N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide is C[C@]1(O)CC2(CCN(C(=O)c3ccnnc3)CC2)OC[C@@H]1NC(=O)C1CCC1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide?
The InChIKey is RJNTXMDKSRXJTN-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-19(27)13-20(28-12-16(19)23-17(25)14-3-2-4-14)6-9-24(10-7-20)18(26)15-5-8-21-22-11-15/h5,8,11,14,16,27H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25)/t16-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide?
N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide has a molecular weight of 388.47 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 165426143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).