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

C29H41N3O3 — CID 6684533

IUPAC[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CN)cc2)O[C@@H]1CN1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C29H41N3O3/c1-21-27(19-32-16-4-5-26(32)18-31-14-2-3-15-31)34-29(25-12-6-22(17-30)7-13-25)35-28(21)24-10-8-23(20-33)9-11-24/h6-13,21,26-29,33H,2-5,14-20,30H2,1H3/t21-,26-,27+,28?,29+/m0/s1
InChIKeyUTBWLDQHMGCKJY-OOCQUUBWSA-N
MW479.67 g/mol
LogP3.99
Rot. Bonds8

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

[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6684533) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6684533
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CN)cc2)O[C@@H]1CN1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C29H41N3O3/c1-21-27(19-32-16-4-5-26(32)18-31-14-2-3-15-31)34-29(25-12-6-22(17-30)7-13-25)35-28(21)24-10-8-23(20-33)9-11-24/h6-13,21,26-29,33H,2-5,14-20,30H2,1H3/t21-,26-,27+,28?,29+/m0/s1
InChIKeyUTBWLDQHMGCKJY-OOCQUUBWSA-N
XLogP3.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-[2-(3-aminophenyl)-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5047415
2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6704591
2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 3659055
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 3659046
prop-2-enyl N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6704578
1-(1-adamantyl)-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6704598
1-(1-adamantyl)-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705698
1-benzyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684601
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6684515
[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
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3659049
2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690348

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6684533) is [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CN)cc2)O[C@@H]1CN1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is UTBWLDQHMGCKJY-OOCQUUBWSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-21-27(19-32-16-4-5-26(32)18-31-14-2-3-15-31)34-29(25-12-6-22(17-30)7-13-25)35-28(21)24-10-8-23(20-33)9-11-24/h6-13,21,26-29,33H,2-5,14-20,30H2,1H3/t21-,26-,27+,28?,29+/m0/s1.
What are the key properties of [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 479.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6684533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).