[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate

C23H36N4O7 — CID 122631656

IUPAC[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate
SMILES[2H]NCN(CCN(C)C)C(=O)OCc1ccc(OC2OC(C(C)=O)C(C)[C@H](C)[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36N4O7/c1-14-15(2)21(17(4)28)34-22(16(14)3)33-20-8-7-18(11-19(20)27(30)31)12-32-23(29)26(13-24)10-9-25(5)6/h7-8,11,14-16,21-22H,9-10,12-13,24H2,1-6H3/t14-,15?,16-,21?,22?/m0/s1/i/hD
InChIKeyFPYJOPMQHQLITE-UTWQZFRLSA-N
MW481.57 g/mol
LogP2.61
Rot. Bonds11

About [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate

[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 122631656) has the molecular formula C23H36N4O7 and a molecular weight of 481.57 g/mol. Its IUPAC name is [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID122631656
Molecular FormulaC23H36N4O7
Molecular Weight481.57 g/mol
Exact Mass481.26
IUPAC Name[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate
SMILES[2H]NCN(CCN(C)C)C(=O)OCc1ccc(OC2OC(C(C)=O)C(C)[C@H](C)[C@@H]2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36N4O7/c1-14-15(2)21(17(4)28)34-22(16(14)3)33-20-8-7-18(11-19(20)27(30)31)12-32-23(29)26(13-24)10-9-25(5)6/h7-8,11,14-16,21-22H,9-10,12-13,24H2,1-6H3/t14-,15?,16-,21?,22?/m0/s1/i/hD
InChIKeyFPYJOPMQHQLITE-UTWQZFRLSA-N
XLogP2.61
TPSA137.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 163813539
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101047699
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175033122
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
CID 158304934
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 163428458
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175803579

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate (CID 122631656) is [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate is [2H]NCN(CCN(C)C)C(=O)OCc1ccc(OC2OC(C(C)=O)C(C)[C@H](C)[C@@H]2C)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is FPYJOPMQHQLITE-UTWQZFRLSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-14-15(2)21(17(4)28)34-22(16(14)3)33-20-8-7-18(11-19(20)27(30)31)12-32-23(29)26(13-24)10-9-25(5)6/h7-8,11,14-16,21-22H,9-10,12-13,24H2,1-6H3/t14-,15?,16-,21?,22?/m0/s1/i/hD.
What are the key properties of [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate?
[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 481.57 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 122631656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).