N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide

C31H34N4O7 — CID 123423651

IUPACN-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
SMILESCC1NC(=O)C(Cc2ccccc2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C31H34N4O7/c1-18-27(37)22(16-20-10-5-3-6-11-20)34-29(39)25(35-30(40)26-23(36)14-9-15-32-26)19(2)33-28(38)24(42-31(18)41)17-21-12-7-4-8-13-21/h3-15,18-19,22,24-25,27,36-37H,16-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyWXMXHPZYAVDWIU-UHFFFAOYSA-N
MW574.63 g/mol
LogP1.28
Rot. Bonds6

About N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide

N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide (PubChem CID 123423651) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
PubChem CID123423651
Molecular FormulaC31H34N4O7
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC NameN-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
SMILESCC1NC(=O)C(Cc2ccccc2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C31H34N4O7/c1-18-27(37)22(16-20-10-5-3-6-11-20)34-29(39)25(35-30(40)26-23(36)14-9-15-32-26)19(2)33-28(38)24(42-31(18)41)17-21-12-7-4-8-13-21/h3-15,18-19,22,24-25,27,36-37H,16-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyWXMXHPZYAVDWIU-UHFFFAOYSA-N
XLogP1.28
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide (CID 123423651) is N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide is CC1NC(=O)C(Cc2ccccc2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O.
What is the InChIKey of N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide?
The InChIKey is WXMXHPZYAVDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-18-27(37)22(16-20-10-5-3-6-11-20)34-29(39)25(35-30(40)26-23(36)14-9-15-32-26)19(2)33-28(38)24(42-31(18)41)17-21-12-7-4-8-13-21/h3-15,18-19,22,24-25,27,36-37H,16-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,40).
What are the key properties of N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide?
N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 123423651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).