(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile

C21H26N4O6 — CID 10646288

IUPAC(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O
InChIInChI=1S/C21H26N4O6/c1-28-9-8-25-18(26)7-6-17(24-25)23-19-15-10-14(11-22)4-5-16(15)31-21(12-29-2,13-30-3)20(19)27/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyXUXGOQASSAKFQQ-UXHICEINSA-N
MW430.46 g/mol
LogP0.70
Rot. Bonds9

About (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 10646288) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID10646288
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCOCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O
InChIInChI=1S/C21H26N4O6/c1-28-9-8-25-18(26)7-6-17(24-25)23-19-15-10-14(11-22)4-5-16(15)31-21(12-29-2,13-30-3)20(19)27/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1
InChIKeyXUXGOQASSAKFQQ-UXHICEINSA-N
XLogP0.70
TPSA127.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile (CID 10646288) is (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile is COCCn1nc(N[C@@H]2c3cc(C#N)ccc3OC(COC)(COC)[C@H]2O)ccc1=O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is XUXGOQASSAKFQQ-UXHICEINSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-28-9-8-25-18(26)7-6-17(24-25)23-19-15-10-14(11-22)4-5-16(15)31-21(12-29-2,13-30-3)20(19)27/h4-7,10,19-20,27H,8-9,12-13H2,1-3H3,(H,23,24)/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 430.46 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 10646288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).