1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

C16H25N3O2 — CID 97452276

IUPAC1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CC[C@]2(CNCCOC2)O1
InChIInChI=1S/C16H25N3O2/c1-19(10-14-3-2-6-17-9-14)11-15-4-5-16(21-15)12-18-7-8-20-13-16/h2-3,6,9,15,18H,4-5,7-8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyATCPTTQXVGVUEM-JKSUJKDBSA-N
MW291.39 g/mol
LogP1.05
Rot. Bonds4

About 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 97452276) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
PubChem CID97452276
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
SMILESCN(Cc1cccnc1)C[C@@H]1CC[C@]2(CNCCOC2)O1
InChIInChI=1S/C16H25N3O2/c1-19(10-14-3-2-6-17-9-14)11-15-4-5-16(21-15)12-18-7-8-20-13-16/h2-3,6,9,15,18H,4-5,7-8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyATCPTTQXVGVUEM-JKSUJKDBSA-N
XLogP1.05
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155835024
4-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 54928175
6-N-(1,10-dioxa-7-azaspiro[4.6]undecan-2-ylmethyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 131656673
N-methyl-2-piperazin-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 115255740
N,2,2-trimethyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclopentan-1-amine
CID 79866723
2-methyl-N-[[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]oxolan-3-yl]methyl]propan-2-amine
CID 62256483
N-methyl-N-(pyridin-3-ylmethyl)-1-thiomorpholin-3-ylmethanamine
CID 82916326
N-ethyl-2,2-dimethyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclopentan-1-amine
CID 79866959
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-3-pyridin-3-ylpropan-1-one
CID 56884581
N,2,2-trimethyl-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 79852306
N-(furan-2-ylmethyl)-N-methyl-1-[(2S,5S)-7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 98823067
N,N-dimethyl-1-[(5S,7S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methanamine
CID 124806191

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine (CID 97452276) is 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is CN(Cc1cccnc1)C[C@@H]1CC[C@]2(CNCCOC2)O1.
What is the InChIKey of 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is ATCPTTQXVGVUEM-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-19(10-14-3-2-6-17-9-14)11-15-4-5-16(21-15)12-18-7-8-20-13-16/h2-3,6,9,15,18H,4-5,7-8,10-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine?
1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 291.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 97452276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).