(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine

C20H32N4O — CID 99820365

IUPAC(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@H](NCc2ccc(N3CCN(C)CC3)nc2)C12CCC2
InChIInChI=1S/C20H32N4O/c1-3-25-18-13-17(20(18)7-4-8-20)21-14-16-5-6-19(22-15-16)24-11-9-23(2)10-12-24/h5-6,15,17-18,21H,3-4,7-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyINUWZQHDUYOXLF-ZWKOTPCHSA-N
MW344.50 g/mol
LogP2.27
Rot. Bonds6

About (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine

(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine (PubChem CID 99820365) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine
PubChem CID99820365
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@H](NCc2ccc(N3CCN(C)CC3)nc2)C12CCC2
InChIInChI=1S/C20H32N4O/c1-3-25-18-13-17(20(18)7-4-8-20)21-14-16-5-6-19(22-15-16)24-11-9-23(2)10-12-24/h5-6,15,17-18,21H,3-4,7-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyINUWZQHDUYOXLF-ZWKOTPCHSA-N
XLogP2.27
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine with MolForge

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Related Compounds

3-ethoxy-N-[(4-methylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295035
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55054608
N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-pyrrolidin-1-ylpyridin-3-amine
CID 64850342
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 112705354
3-ethoxy-N-[(2-ethylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294485
3-ethoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[3.3]heptan-1-amine
CID 104695163
N-[(2-chlorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295569
(1R,3R)-3-ethoxy-N-(1,2-oxazol-5-ylmethyl)spiro[3.5]nonan-1-amine
CID 124680812
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
N-[[6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62282119
3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.5]nonan-1-amine
CID 80685329
N-[[6-(4,4-diethylpiperidin-1-yl)-3-pyridinyl]methyl]cyclopropanamine
CID 63160054

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine?
The IUPAC name of (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine (CID 99820365) is (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine.
What is the SMILES notation for (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine?
The canonical SMILES for (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine is CCO[C@@H]1C[C@H](NCc2ccc(N3CCN(C)CC3)nc2)C12CCC2.
What is the InChIKey of (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine?
The InChIKey is INUWZQHDUYOXLF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-25-18-13-17(20(18)7-4-8-20)21-14-16-5-6-19(22-15-16)24-11-9-23(2)10-12-24/h5-6,15,17-18,21H,3-4,7-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine?
(1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine has a molecular weight of 344.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-ethoxy-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]spiro[3.3]heptan-1-amine is sourced from PubChem (CID 99820365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).