[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C30H36N2O4 — CID 6687702

IUPAC[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CN)c3)c2)O[C@H]1CN1CCOCC1
InChIInChI=1S/C30H36N2O4/c1-21-28(19-32-12-14-34-15-13-32)35-30(36-29(21)24-10-8-22(20-33)9-11-24)27-7-3-6-26(17-27)25-5-2-4-23(16-25)18-31/h2-11,16-17,21,28-30,33H,12-15,18-20,31H2,1H3/t21-,28+,29?,30+/m1/s1
InChIKeyCCUGJFDOSFQUGD-XSJURACVSA-N
MW488.63 g/mol
LogP4.43
Rot. Bonds7

About [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6687702) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6687702
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CN)c3)c2)O[C@H]1CN1CCOCC1
InChIInChI=1S/C30H36N2O4/c1-21-28(19-32-12-14-34-15-13-32)35-30(36-29(21)24-10-8-22(20-33)9-11-24)27-7-3-6-26(17-27)25-5-2-4-23(16-25)18-31/h2-11,16-17,21,28-30,33H,12-15,18-20,31H2,1H3/t21-,28+,29?,30+/m1/s1
InChIKeyCCUGJFDOSFQUGD-XSJURACVSA-N
XLogP4.43
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6681960
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6691495
[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6688461
[4-[2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 3637178
[4-[(2R,4S,5S,6R)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6687610
[4-[(2S,4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6681868
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6692300
1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6686669
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681965
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684326
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6687667
3-[1-[[(2R,4R,5S,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6692530

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6687702) is [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CN)c3)c2)O[C@H]1CN1CCOCC1.
What is the InChIKey of [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is CCUGJFDOSFQUGD-XSJURACVSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-21-28(19-32-12-14-34-15-13-32)35-30(36-29(21)24-10-8-22(20-33)9-11-24)27-7-3-6-26(17-27)25-5-2-4-23(16-25)18-31/h2-11,16-17,21,28-30,33H,12-15,18-20,31H2,1H3/t21-,28+,29?,30+/m1/s1.
What are the key properties of [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 488.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6687702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).