3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C19H35N5O3 — CID 70724574

IUPAC3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)[C@H](C)NC)CC3)OC2=O)CC1
InChIInChI=1S/C19H35N5O3/c1-4-21-9-11-22(12-10-21)13-14-24-15-19(27-18(24)26)5-7-23(8-6-19)17(25)16(2)20-3/h16,20H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyQPNKDNQPBVMPDW-INIZCTEOSA-N
MW381.52 g/mol
LogP0.05
Rot. Bonds6

About 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70724574) has the molecular formula C19H35N5O3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70724574
Molecular FormulaC19H35N5O3
Molecular Weight381.52 g/mol
Exact Mass381.27
IUPAC Name3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CCN(CCN2CC3(CCN(C(=O)[C@H](C)NC)CC3)OC2=O)CC1
InChIInChI=1S/C19H35N5O3/c1-4-21-9-11-22(12-10-21)13-14-24-15-19(27-18(24)26)5-7-23(8-6-19)17(25)16(2)20-3/h16,20H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyQPNKDNQPBVMPDW-INIZCTEOSA-N
XLogP0.05
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70724574) is 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CCN(CCN2CC3(CCN(C(=O)[C@H](C)NC)CC3)OC2=O)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is QPNKDNQPBVMPDW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H35N5O3/c1-4-21-9-11-22(12-10-21)13-14-24-15-19(27-18(24)26)5-7-23(8-6-19)17(25)16(2)20-3/h16,20H,4-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 381.52 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70724574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).