N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide

C29H30N4O6 — CID 98467257

IUPACN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc(Nc3nc(-c4ccc(C)cc4)nc4ccccc34)c2)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H30N4O6/c1-16-10-12-18(13-11-16)27-32-22-9-4-3-8-21(22)28(33-27)31-19-6-5-7-20(14-19)38-29-24(30-17(2)35)26(37)25(36)23(15-34)39-29/h3-14,23-26,29,34,36-37H,15H2,1-2H3,(H,30,35)(H,31,32,33)/t23-,24+,25+,26-,29+/m0/s1
InChIKeyDTQGGFOPSZLQAV-MQYJMQNVSA-N
MW530.58 g/mol
LogP2.67
Rot. Bonds7

About N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide

N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide (PubChem CID 98467257) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide
PubChem CID98467257
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC NameN-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2cccc(Nc3nc(-c4ccc(C)cc4)nc4ccccc34)c2)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C29H30N4O6/c1-16-10-12-18(13-11-16)27-32-22-9-4-3-8-21(22)28(33-27)31-19-6-5-7-20(14-19)38-29-24(30-17(2)35)26(37)25(36)23(15-34)39-29/h3-14,23-26,29,34,36-37H,15H2,1-2H3,(H,30,35)(H,31,32,33)/t23-,24+,25+,26-,29+/m0/s1
InChIKeyDTQGGFOPSZLQAV-MQYJMQNVSA-N
XLogP2.67
TPSA146.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide (CID 98467257) is N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2cccc(Nc3nc(-c4ccc(C)cc4)nc4ccccc34)c2)O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide?
The InChIKey is DTQGGFOPSZLQAV-MQYJMQNVSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-16-10-12-18(13-11-16)27-32-22-9-4-3-8-21(22)28(33-27)31-19-6-5-7-20(14-19)38-29-24(30-17(2)35)26(37)25(36)23(15-34)39-29/h3-14,23-26,29,34,36-37H,15H2,1-2H3,(H,30,35)(H,31,32,33)/t23-,24+,25+,26-,29+/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide?
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide has a molecular weight of 530.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-[[2-(4-methylphenyl)quinazolin-4-yl]amino]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 98467257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).