(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C19H25N3O4 — CID 28960402

IUPAC(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2cnc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3/t15-,16-,17-,18+,19-/m1/s1
InChIKeyNPPFGUCYRPVTDH-IEWDOMPSSA-N
MW359.43 g/mol
LogP0.41
Rot. Bonds7

About (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960402) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960402
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2cnc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3/t15-,16-,17-,18+,19-/m1/s1
InChIKeyNPPFGUCYRPVTDH-IEWDOMPSSA-N
XLogP0.41
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577224
4-phenoxy-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419409
4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 75111362
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162828920
4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163046913
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314742
1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 162812369
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
N-(2-methoxyethyl)quinoline-3-carboxamide
CID 110694742
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25317576
methyl 3-(quinolin-3-ylmethylamino)propanoate
CID 114203484

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960402) is (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2cnc3ccccc3c2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NPPFGUCYRPVTDH-IEWDOMPSSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-24-7-6-20-17-18(23)16(15-11-25-19(17)26-15)22-10-12-8-13-4-2-3-5-14(13)21-9-12/h2-5,8-9,15-20,22-23H,6-7,10-11H2,1H3/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 359.43 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-(2-methoxyethylamino)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).