N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C27H31N3O9 — CID 123705390

IUPACN-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC1OC(=O)C(C2COC2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C27H31N3O9/c1-14-22(32)18(11-16-7-4-3-5-8-16)29-24(33)20(30-25(34)21-19(31)9-6-10-28-21)15(2)38-27(36)23(39-26(14)35)17-12-37-13-17/h3-10,14-15,17-18,20,22-23,31-32H,11-13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyFPLVDDFKCGZNQW-UHFFFAOYSA-N
MW541.56 g/mol
LogP0.11
Rot. Bonds5

About N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 123705390) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID123705390
Molecular FormulaC27H31N3O9
Molecular Weight541.56 g/mol
Exact Mass541.21
IUPAC NameN-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC1OC(=O)C(C2COC2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C27H31N3O9/c1-14-22(32)18(11-16-7-4-3-5-8-16)29-24(33)20(30-25(34)21-19(31)9-6-10-28-21)15(2)38-27(36)23(39-26(14)35)17-12-37-13-17/h3-10,14-15,17-18,20,22-23,31-32H,11-13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyFPLVDDFKCGZNQW-UHFFFAOYSA-N
XLogP0.11
TPSA173.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 123705390) is N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is CC1OC(=O)C(C2COC2)OC(=O)C(C)C(O)C(Cc2ccccc2)NC(=O)C1NC(=O)c1ncccc1O.
What is the InChIKey of N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is FPLVDDFKCGZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O9/c1-14-22(32)18(11-16-7-4-3-5-8-16)29-24(33)20(30-25(34)21-19(31)9-6-10-28-21)15(2)38-27(36)23(39-26(14)35)17-12-37-13-17/h3-10,14-15,17-18,20,22-23,31-32H,11-13H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 123705390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).