(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane

C18H33N3O — CID 124811490

IUPAC(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
SMILESCN1CCN(C[C@@H]2CCC[C@@]3(CCN(C4CCC4)C3)O2)CC1
InChIInChI=1S/C18H33N3O/c1-19-10-12-20(13-11-19)14-17-6-3-7-18(22-17)8-9-21(15-18)16-4-2-5-16/h16-17H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyRNXASMGNDMXWTP-ROUUACIJSA-N
MW307.48 g/mol
LogP1.80
Rot. Bonds3

About (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane

(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane (PubChem CID 124811490) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
PubChem CID124811490
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
SMILESCN1CCN(C[C@@H]2CCC[C@@]3(CCN(C4CCC4)C3)O2)CC1
InChIInChI=1S/C18H33N3O/c1-19-10-12-20(13-11-19)14-17-6-3-7-18(22-17)8-9-21(15-18)16-4-2-5-16/h16-17H,2-15H2,1H3/t17-,18-/m0/s1
InChIKeyRNXASMGNDMXWTP-ROUUACIJSA-N
XLogP1.80
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane
CID 97485429
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 97485941
N-[[(5R,7R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]cyclopropanesulfonamide
CID 97476591
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155830178
N-[[(5R,7S)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 97476595
N-[[(5S,7S)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 124816768
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830110
N-[[(5R,7S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847855
N-[[(5R,7R)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855697
(3-methylfuran-2-yl)-[(5R,7S)-7-(piperidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97475314
(3-methylfuran-2-yl)-[(5R,7R)-7-(piperidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477333
N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155852719

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane?
The IUPAC name of (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane (CID 124811490) is (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane is CN1CCN(C[C@@H]2CCC[C@@]3(CCN(C4CCC4)C3)O2)CC1.
What is the InChIKey of (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane?
The InChIKey is RNXASMGNDMXWTP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H33N3O/c1-19-10-12-20(13-11-19)14-17-6-3-7-18(22-17)8-9-21(15-18)16-4-2-5-16/h16-17H,2-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane?
(5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane has a molecular weight of 307.48 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-cyclobutyl-7-[(4-methylpiperazin-1-yl)methyl]-6-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 124811490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).