(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one

C33H48N4O3 — CID 5327284

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
SMILESO=C1N(CCC2CCNCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC1CCNCC1
InChIInChI=1S/C33H48N4O3/c38-31-29(23-27-7-3-1-4-8-27)36(21-15-25-11-17-34-18-12-25)33(40)37(22-16-26-13-19-35-20-14-26)30(32(31)39)24-28-9-5-2-6-10-28/h1-10,25-26,29-32,34-35,38-39H,11-24H2/t29-,30-,31+,32+/m1/s1
InChIKeyQCFLNAJMYWWHRE-ZRTHHSRSSA-N
MW548.77 g/mol
LogP3.45
Rot. Bonds10

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one (PubChem CID 5327284) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
PubChem CID5327284
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
SMILESO=C1N(CCC2CCNCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC1CCNCC1
InChIInChI=1S/C33H48N4O3/c38-31-29(23-27-7-3-1-4-8-27)36(21-15-25-11-17-34-18-12-25)33(40)37(22-16-26-13-19-35-20-14-26)30(32(31)39)24-28-9-5-2-6-10-28/h1-10,25-26,29-32,34-35,38-39H,11-24H2/t29-,30-,31+,32+/m1/s1
InChIKeyQCFLNAJMYWWHRE-ZRTHHSRSSA-N
XLogP3.45
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one (CID 5327284) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one is O=C1N(CCC2CCNCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC1CCNCC1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one?
The InChIKey is QCFLNAJMYWWHRE-ZRTHHSRSSA-N. The full InChI is InChI=1S/C33H48N4O3/c38-31-29(23-27-7-3-1-4-8-27)36(21-15-25-11-17-34-18-12-25)33(40)37(22-16-26-13-19-35-20-14-26)30(32(31)39)24-28-9-5-2-6-10-28/h1-10,25-26,29-32,34-35,38-39H,11-24H2/t29-,30-,31+,32+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one has a molecular weight of 548.77 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 5327284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).