N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide

C17H28N4O3 — CID 135117034

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
SMILESCn1nccc1CCC(=O)N[C@]1(C)CCOC2(CCNCC2)[C@H]1O
InChIInChI=1S/C17H28N4O3/c1-16(20-14(22)4-3-13-5-9-19-21(13)2)8-12-24-17(15(16)23)6-10-18-11-7-17/h5,9,15,18,23H,3-4,6-8,10-12H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyVCILZLWDAXCIHS-JKSUJKDBSA-N
MW336.44 g/mol
LogP0.13
Rot. Bonds4

About N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide (PubChem CID 135117034) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
PubChem CID135117034
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
SMILESCn1nccc1CCC(=O)N[C@]1(C)CCOC2(CCNCC2)[C@H]1O
InChIInChI=1S/C17H28N4O3/c1-16(20-14(22)4-3-13-5-9-19-21(13)2)8-12-24-17(15(16)23)6-10-18-11-7-17/h5,9,15,18,23H,3-4,6-8,10-12H2,1-2H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyVCILZLWDAXCIHS-JKSUJKDBSA-N
XLogP0.13
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 171710618
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(methanesulfonamido)propanamide;hydrochloride
CID 154915504
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
4-ethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-4-carboxamide
CID 103006575
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154918558
5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154915717
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 103006585
2-cyclopropyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]acetic acid
CID 120521290
N-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63302616
2-(azetidin-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
CID 103006800
3-(2-methylpyrazol-3-yl)-1-(2-methylpyrrolidin-3-yl)propan-1-one
CID 103023936
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide (CID 135117034) is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide is Cn1nccc1CCC(=O)N[C@]1(C)CCOC2(CCNCC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
The InChIKey is VCILZLWDAXCIHS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-16(20-14(22)4-3-13-5-9-19-21(13)2)8-12-24-17(15(16)23)6-10-18-11-7-17/h5,9,15,18,23H,3-4,6-8,10-12H2,1-2H3,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide?
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide has a molecular weight of 336.44 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 135117034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).