(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone

About (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone

(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone (PubChem CID 101352496) has the molecular formula C36H42N6O6 and a molecular weight of 654.77 g/mol. Its IUPAC name is (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone.

Molecular Properties

Compound Name	(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone
PubChem CID	101352496
Molecular Formula	C36H42N6O6
Molecular Weight	654.77 g/mol
Exact Mass	654.32
IUPAC Name	(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone
SMILES	O=C1N[C@@H]2C/C=C\C[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C2=O)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1
InChI	InChI=1S/C36H42N6O6/c43-31-27(21-23-11-3-1-4-12-23)39-33(45)29-17-9-19-41(29)36(48)26-16-8-7-15-25(37-31)35(47)42-20-10-18-30(42)34(46)40-28(32(44)38-26)22-24-13-5-2-6-14-24/h1-8,11-14,25-30H,9-10,15-22H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b8-7-/t25-,26-,27-,28+,29+,30+/m1/s1
InChIKey	VBTHYNLBNIIBRZ-JAVQCTMQSA-N
XLogP	0.76
TPSA	157.02 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone?

The IUPAC name of (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone (CID 101352496) is (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone.

What is the SMILES notation for (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone?

The canonical SMILES for (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone is O=C1N[C@@H]2C/C=C\C[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C2=O)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone?

The InChIKey is VBTHYNLBNIIBRZ-JAVQCTMQSA-N. The full InChI is InChI=1S/C36H42N6O6/c43-31-27(21-23-11-3-1-4-12-23)39-33(45)29-17-9-19-41(29)36(48)26-16-8-7-15-25(37-31)35(47)42-20-10-18-30(42)34(46)40-28(32(44)38-26)22-24-13-5-2-6-14-24/h1-8,11-14,25-30H,9-10,15-22H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b8-7-/t25-,26-,27-,28+,29+,30+/m1/s1.

What are the key properties of (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone?

(1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone has a molecular weight of 654.77 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,10S,13R,19S,22R,26Z)-10,22-dibenzyl-3,9,12,15,21,24-hexazatetracyclo[11.11.4.03,7.015,19]octacos-26-ene-2,8,11,14,20,23-hexone is sourced from PubChem (CID 101352496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).