2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 72921836

IUPAC2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnn(CC(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1
InChIInChI=1S/C18H28N4O3/c1-15-11-19-22(12-15)13-17(25)20-8-5-18(6-9-20)4-3-16(24)21(14-18)7-2-10-23/h11-12,23H,2-10,13-14H2,1H3
InChIKeyQCJZSLDMRLCJQF-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.81
Rot. Bonds5

About 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72921836) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72921836
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnn(CC(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1
InChIInChI=1S/C18H28N4O3/c1-15-11-19-22(12-15)13-17(25)20-8-5-18(6-9-20)4-3-16(24)21(14-18)7-2-10-23/h11-12,23H,2-10,13-14H2,1H3
InChIKeyQCJZSLDMRLCJQF-UHFFFAOYSA-N
XLogP0.81
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70779868
8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70786934
2-cyclopentyl-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72892219
2-(2-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72894886
2-(cyclopropylmethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72913360
2-(2-hydroxypropyl)-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72936390
2-cyclopropyl-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72900959
2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid
CID 72916536
2-allyl-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72921969
8-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-2-methyl-3-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decane
CID 124075213
2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72905510
2-[(3S)-3-[4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 171359926

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72921836) is 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1cnn(CC(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1.
What is the InChIKey of 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QCJZSLDMRLCJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-15-11-19-22(12-15)13-17(25)20-8-5-18(6-9-20)4-3-16(24)21(14-18)7-2-10-23/h11-12,23H,2-10,13-14H2,1H3.
What are the key properties of 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-[2-(4-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72921836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).