3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H39N5O3 — CID 70740136

IUPAC3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)N1CCN(CCCN2CC3(CCN(C(=O)[C@@H]4CCCN4)CC3)OC2=O)CC1
InChIInChI=1S/C22H39N5O3/c1-18(2)25-15-13-24(14-16-25)9-4-10-27-17-22(30-21(27)29)6-11-26(12-7-22)20(28)19-5-3-8-23-19/h18-19,23H,3-17H2,1-2H3/t19-/m0/s1
InChIKeyMWUKTUQHAPAWIT-IBGZPJMESA-N
MW421.59 g/mol
LogP0.97
Rot. Bonds6

About 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70740136) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70740136
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)N1CCN(CCCN2CC3(CCN(C(=O)[C@@H]4CCCN4)CC3)OC2=O)CC1
InChIInChI=1S/C22H39N5O3/c1-18(2)25-15-13-24(14-16-25)9-4-10-27-17-22(30-21(27)29)6-11-26(12-7-22)20(28)19-5-3-8-23-19/h18-19,23H,3-17H2,1-2H3/t19-/m0/s1
InChIKeyMWUKTUQHAPAWIT-IBGZPJMESA-N
XLogP0.97
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-beta-Alanyl-3-[2-(4-isopropyl-1-piperazinyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one dihydrochloride
CID 70714820
3-[2-(4-ethyl-1-piperazinyl)ethyl]-8-(N-methyl-L-alanyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one dihydrochloride
CID 70724574
3-Methyl-8-(1-piperidin-4-ylprolyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70737039
3-[2-(4-ethyl-1-piperazinyl)ethyl]-8-D-prolyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one dihydrochloride
CID 70741001
(2S)-1-[2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 132469075
tert-butyl N-[1-[2-(dimethylamino)-2-oxo-1-piperidin-4-ylethyl]piperidin-4-yl]carbamate
CID 21699837
tert-butyl N-[1-[2-(methylamino)-2-oxo-1-piperidin-4-ylethyl]piperidin-4-yl]carbamate
CID 21699853
tert-butyl N-[1-(2-amino-2-oxo-1-piperidin-4-ylethyl)piperidin-4-yl]carbamate
CID 21699885
3-[2-(2-Methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 146246289
tert-butyl (2S)-2-[4-(2-ethyl-2-hydroxybutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 175810353
tert-butyl (2S)-2-[4-(2-fluoro-2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 175810394
tert-butyl (2S)-2-[4-(2-ethyl-2-fluorobutyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate;[4-(2-ethyl-2-fluorobutyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 175810434

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70740136) is 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)N1CCN(CCCN2CC3(CCN(C(=O)[C@@H]4CCCN4)CC3)OC2=O)CC1.
What is the InChIKey of 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MWUKTUQHAPAWIT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H39N5O3/c1-18(2)25-15-13-24(14-16-25)9-4-10-27-17-22(30-21(27)29)6-11-26(12-7-22)20(28)19-5-3-8-23-19/h18-19,23H,3-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 421.59 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70740136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).