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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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).