N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide

C30H39N7O9 — CID 71722142

IUPACN-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide
SMILESCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CC)CCNC(=O)c1c(O)c(=O)ccn1CC
InChIInChI=1S/C30H39N7O9/c1-4-35-13-7-19(38)25(41)22(35)28(44)31-10-16-34(17-11-32-29(45)23-26(42)20(39)8-14-36(23)5-2)18-12-33-30(46)24-27(43)21(40)9-15-37(24)6-3/h7-9,13-15,41-43H,4-6,10-12,16-18H2,1-3H3,(H,31,44)(H,32,45)(H,33,46)
InChIKeyUSYCPUQQMHSXAP-UHFFFAOYSA-N
MW641.68 g/mol
LogP-0.76
Rot. Bonds15

About N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide

N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide (PubChem CID 71722142) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide
PubChem CID71722142
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC NameN-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide
SMILESCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CC)CCNC(=O)c1c(O)c(=O)ccn1CC
InChIInChI=1S/C30H39N7O9/c1-4-35-13-7-19(38)25(41)22(35)28(44)31-10-16-34(17-11-32-29(45)23-26(42)20(39)8-14-36(23)5-2)18-12-33-30(46)24-27(43)21(40)9-15-37(24)6-3/h7-9,13-15,41-43H,4-6,10-12,16-18H2,1-3H3,(H,31,44)(H,32,45)(H,33,46)
InChIKeyUSYCPUQQMHSXAP-UHFFFAOYSA-N
XLogP-0.76
TPSA217.23 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide?
The IUPAC name of N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide (CID 71722142) is N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide?
The canonical SMILES for N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide is CCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CC)CCNC(=O)c1c(O)c(=O)ccn1CC.
What is the InChIKey of N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide?
The InChIKey is USYCPUQQMHSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-4-35-13-7-19(38)25(41)22(35)28(44)31-10-16-34(17-11-32-29(45)23-26(42)20(39)8-14-36(23)5-2)18-12-33-30(46)24-27(43)21(40)9-15-37(24)6-3/h7-9,13-15,41-43H,4-6,10-12,16-18H2,1-3H3,(H,31,44)(H,32,45)(H,33,46).
What are the key properties of N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide?
N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide has a molecular weight of 641.68 g/mol, XLogP of -0.76, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[(1-ethyl-3-hydroxy-4-oxopyridine-2-carbonyl)amino]ethyl]amino]ethyl]-1-ethyl-3-hydroxy-4-oxopyridine-2-carboxamide is sourced from PubChem (CID 71722142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).