(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol

C31H36N2O6 — CID 162791818

IUPAC(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc2c(c1)[C@H](OCCc1ccnc(N)c1)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2
InChIInChI=1S/C31H36N2O6/c1-35-21-6-8-28-24(15-21)31(36-13-11-19-10-12-33-29(32)14-19)26(18-38-28)25-17-37-27-9-7-22(16-23(27)30(25)34)39-20-4-2-3-5-20/h6-10,12,14-16,20,25-26,30-31,34H,2-5,11,13,17-18H2,1H3,(H2,32,33)/t25-,26+,30-,31+/m1/s1
InChIKeyFHUQDOOVIMLMEI-KPLXGGORSA-N
MW532.64 g/mol
LogP5.05
Rot. Bonds8

About (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol

(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162791818) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol
PubChem CID162791818
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc2c(c1)[C@H](OCCc1ccnc(N)c1)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2
InChIInChI=1S/C31H36N2O6/c1-35-21-6-8-28-24(15-21)31(36-13-11-19-10-12-33-29(32)14-19)26(18-38-28)25-17-37-27-9-7-22(16-23(27)30(25)34)39-20-4-2-3-5-20/h6-10,12,14-16,20,25-26,30-31,34H,2-5,11,13,17-18H2,1H3,(H2,32,33)/t25-,26+,30-,31+/m1/s1
InChIKeyFHUQDOOVIMLMEI-KPLXGGORSA-N
XLogP5.05
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol (CID 162791818) is (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol is COc1ccc2c(c1)[C@H](OCCc1ccnc(N)c1)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2.
What is the InChIKey of (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is FHUQDOOVIMLMEI-KPLXGGORSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-35-21-6-8-28-24(15-21)31(36-13-11-19-10-12-33-29(32)14-19)26(18-38-28)25-17-37-27-9-7-22(16-23(27)30(25)34)39-20-4-2-3-5-20/h6-10,12,14-16,20,25-26,30-31,34H,2-5,11,13,17-18H2,1H3,(H2,32,33)/t25-,26+,30-,31+/m1/s1.
What are the key properties of (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 532.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(3R,4R)-4-[2-(2-amino-4-pyridinyl)ethoxy]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-cyclopentyloxy-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162791818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).