8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride

C22H32ClN3O3 — CID 154899673

IUPAC8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
SMILESCl.O=C1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)CN1CCCc1ccccc1
InChIInChI=1S/C22H31N3O3.ClH/c26-18-13-19(23-15-18)21(28)24-11-8-22(9-12-24)14-20(27)25(16-22)10-4-7-17-5-2-1-3-6-17;/h1-3,5-6,18-19,23,26H,4,7-16H2;1H/t18-,19+;/m1./s1
InChIKeyXHWCQFUOONRMEP-VOMIJIAVSA-N
MW421.97 g/mol
LogP1.60
Rot. Bonds5

About 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride

8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride (PubChem CID 154899673) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride.

Molecular Properties

Compound Name8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
PubChem CID154899673
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
SMILESCl.O=C1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)CN1CCCc1ccccc1
InChIInChI=1S/C22H31N3O3.ClH/c26-18-13-19(23-15-18)21(28)24-11-8-22(9-12-24)14-20(27)25(16-22)10-4-7-17-5-2-1-3-6-17;/h1-3,5-6,18-19,23,26H,4,7-16H2;1H/t18-,19+;/m1./s1
InChIKeyXHWCQFUOONRMEP-VOMIJIAVSA-N
XLogP1.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 119764298
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
8-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97190991
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 124889673
1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754752
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethoxy)piperidin-1-yl]methanone
CID 125154106
8-(1H-imidazol-2-ylmethyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72890162
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 113185301
2-(3-phenylpropyl)-8-quinoxalin-2-yl-2,8-diazaspiro[4.5]decan-3-one
CID 72854437
(3,3-diphenylpiperidin-1-yl)-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 72918423
2-benzyl-9-[(4S)-1-methyl-2-oxoimidazolidine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97135499
2-azaspiro[4.5]decan-2-yl-(4-hydroxypyrrolidin-2-yl)methanone
CID 119805335

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The IUPAC name of 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride (CID 154899673) is 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride.
What is the SMILES notation for 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The canonical SMILES for 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride is Cl.O=C1CC2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)CN1CCCc1ccccc1.
What is the InChIKey of 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
The InChIKey is XHWCQFUOONRMEP-VOMIJIAVSA-N. The full InChI is InChI=1S/C22H31N3O3.ClH/c26-18-13-19(23-15-18)21(28)24-11-8-22(9-12-24)14-20(27)25(16-22)10-4-7-17-5-2-1-3-6-17;/h1-3,5-6,18-19,23,26H,4,7-16H2;1H/t18-,19+;/m1./s1.
What are the key properties of 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride?
8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one;hydrochloride is sourced from PubChem (CID 154899673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).