(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C22H29N5O2 — CID 97487726

IUPAC(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCN(Cc1cccnc1)[C@@H]1COC2(CCN(C(=O)NCc3cccnc3)CC2)C1
InChIInChI=1S/C22H29N5O2/c1-26(16-19-5-3-9-24-14-19)20-12-22(29-17-20)6-10-27(11-7-22)21(28)25-15-18-4-2-8-23-13-18/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyBFUXETVADCRVHZ-FQEVSTJZSA-N
MW395.51 g/mol
LogP2.44
Rot. Bonds5

About (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 97487726) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID97487726
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCN(Cc1cccnc1)[C@@H]1COC2(CCN(C(=O)NCc3cccnc3)CC2)C1
InChIInChI=1S/C22H29N5O2/c1-26(16-19-5-3-9-24-14-19)20-12-22(29-17-20)6-10-27(11-7-22)21(28)25-15-18-4-2-8-23-13-18/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyBFUXETVADCRVHZ-FQEVSTJZSA-N
XLogP2.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylcarbamoylamino)-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 131662056
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
(3R,5R)-N-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485718
(3S,5S)-N-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97485708
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
N-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 97487855
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 97399609
(2R,3S)-N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide
CID 97396668

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 97487726) is (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is CN(Cc1cccnc1)[C@@H]1COC2(CCN(C(=O)NCc3cccnc3)CC2)C1.
What is the InChIKey of (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is BFUXETVADCRVHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-26(16-19-5-3-9-24-14-19)20-12-22(29-17-20)6-10-27(11-7-22)21(28)25-15-18-4-2-8-23-13-18/h2-5,8-9,13-14,20H,6-7,10-12,15-17H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 97487726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).