9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

C38H38N4O9 — CID 164621440

IUPAC9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)Nc3c(OCCN)cccc3O4)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H38N4O9/c1-46-26-15-11-24(12-16-26)38(23-7-4-3-5-8-23,25-13-17-27(47-2)18-14-25)49-22-31-33(43)34(44)36(51-31)42-21-30-35(41-37(42)45)40-32-28(48-20-19-39)9-6-10-29(32)50-30/h3-18,21,31,33-34,36,43-44H,19-20,22,39H2,1-2H3,(H,40,41,45)/t31-,33-,34-,36-/m1/s1
InChIKeyBZEDJIWTHGVOLN-YDXJMRNDSA-N
MW694.74 g/mol
LogP4.08
Rot. Bonds12

About 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (PubChem CID 164621440) has the molecular formula C38H38N4O9 and a molecular weight of 694.74 g/mol. Its IUPAC name is 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
PubChem CID164621440
Molecular FormulaC38H38N4O9
Molecular Weight694.74 g/mol
Exact Mass694.26
IUPAC Name9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)Nc3c(OCCN)cccc3O4)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H38N4O9/c1-46-26-15-11-24(12-16-26)38(23-7-4-3-5-8-23,25-13-17-27(47-2)18-14-25)49-22-31-33(43)34(44)36(51-31)42-21-30-35(41-37(42)45)40-32-28(48-20-19-39)9-6-10-29(32)50-30/h3-18,21,31,33-34,36,43-44H,19-20,22,39H2,1-2H3,(H,40,41,45)/t31-,33-,34-,36-/m1/s1
InChIKeyBZEDJIWTHGVOLN-YDXJMRNDSA-N
XLogP4.08
TPSA168.78 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one with MolForge

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Related Compounds

9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
CID 101018687
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
CID 91555677
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 122446943
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodo-1,3-diazinane-2,4-dione
CID 74408739
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
7-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 171465940

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The IUPAC name of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (CID 164621440) is 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cc4c(nc3=O)Nc3c(OCCN)cccc3O4)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The InChIKey is BZEDJIWTHGVOLN-YDXJMRNDSA-N. The full InChI is InChI=1S/C38H38N4O9/c1-46-26-15-11-24(12-16-26)38(23-7-4-3-5-8-23,25-13-17-27(47-2)18-14-25)49-22-31-33(43)34(44)36(51-31)42-21-30-35(41-37(42)45)40-32-28(48-20-19-39)9-6-10-29(32)50-30/h3-18,21,31,33-34,36,43-44H,19-20,22,39H2,1-2H3,(H,40,41,45)/t31-,33-,34-,36-/m1/s1.
What are the key properties of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one has a molecular weight of 694.74 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is sourced from PubChem (CID 164621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).