N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine

C17H20N2O3 — CID 97259591

IUPACN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine
SMILESc1ccc2c(NC[C@H]3COC4(CCOCC4)O3)ccnc2c1
InChIInChI=1S/C17H20N2O3/c1-2-4-15-14(3-1)16(5-8-18-15)19-11-13-12-21-17(22-13)6-9-20-10-7-17/h1-5,8,13H,6-7,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyHOWWIDGQUQHAKO-ZDUSSCGKSA-N
MW300.36 g/mol
LogP2.57
Rot. Bonds3

About N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine

N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine (PubChem CID 97259591) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine
PubChem CID97259591
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine
SMILESc1ccc2c(NC[C@H]3COC4(CCOCC4)O3)ccnc2c1
InChIInChI=1S/C17H20N2O3/c1-2-4-15-14(3-1)16(5-8-18-15)19-11-13-12-21-17(22-13)6-9-20-10-7-17/h1-5,8,13H,6-7,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyHOWWIDGQUQHAKO-ZDUSSCGKSA-N
XLogP2.57
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine?
The IUPAC name of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine (CID 97259591) is N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine.
What is the SMILES notation for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine?
The canonical SMILES for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine is c1ccc2c(NC[C@H]3COC4(CCOCC4)O3)ccnc2c1.
What is the InChIKey of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine?
The InChIKey is HOWWIDGQUQHAKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-4-15-14(3-1)16(5-8-18-15)19-11-13-12-21-17(22-13)6-9-20-10-7-17/h1-5,8,13H,6-7,9-12H2,(H,18,19)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine?
N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine has a molecular weight of 300.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]quinolin-4-amine is sourced from PubChem (CID 97259591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).