N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide

C27H30N4O9 — CID 101397211

IUPACN-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide
SMILESCc1cc(=O)cc(C(=O)NCCN(CCNC(=O)c2cc(=O)cc(C)o2)CCNC(=O)c2cc(=O)cc(C)o2)o1
InChIInChI=1S/C27H30N4O9/c1-16-10-19(32)13-22(38-16)25(35)28-4-7-31(8-5-29-26(36)23-14-20(33)11-17(2)39-23)9-6-30-27(37)24-15-21(34)12-18(3)40-24/h10-15H,4-9H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)
InChIKeyNBFSTJJXAWIYBE-UHFFFAOYSA-N
MW554.56 g/mol
LogP0.36
Rot. Bonds12

About N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide

N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide (PubChem CID 101397211) has the molecular formula C27H30N4O9 and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide
PubChem CID101397211
Molecular FormulaC27H30N4O9
Molecular Weight554.56 g/mol
Exact Mass554.20
IUPAC NameN-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide
SMILESCc1cc(=O)cc(C(=O)NCCN(CCNC(=O)c2cc(=O)cc(C)o2)CCNC(=O)c2cc(=O)cc(C)o2)o1
InChIInChI=1S/C27H30N4O9/c1-16-10-19(32)13-22(38-16)25(35)28-4-7-31(8-5-29-26(36)23-14-20(33)11-17(2)39-23)9-6-30-27(37)24-15-21(34)12-18(3)40-24/h10-15H,4-9H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)
InChIKeyNBFSTJJXAWIYBE-UHFFFAOYSA-N
XLogP0.36
TPSA181.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide with MolForge

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Related Compounds

N-[2-[3,4-dihydro-2H-pyran-6-carbonyl(2-morpholin-4-ylethyl)amino]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 86796498
N-[2-[bis[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-4-oxopyran-2-carboxamide
CID 59227357
Tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);gadolinium(3+)
CID 54696508
Tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)
CID 54696510
Tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)
CID 54696512
Tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);iron(3+)
CID 54696513
N-[2-[bis[2-[(4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-4-oxopyran-2-carboxamide
CID 101397212
N-methyl-2-{4-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperazin-1-yl}acetamide
CID 118783714

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide?
The IUPAC name of N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide (CID 101397211) is N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide is Cc1cc(=O)cc(C(=O)NCCN(CCNC(=O)c2cc(=O)cc(C)o2)CCNC(=O)c2cc(=O)cc(C)o2)o1.
What is the InChIKey of N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide?
The InChIKey is NBFSTJJXAWIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O9/c1-16-10-19(32)13-22(38-16)25(35)28-4-7-31(8-5-29-26(36)23-14-20(33)11-17(2)39-23)9-6-30-27(37)24-15-21(34)12-18(3)40-24/h10-15H,4-9H2,1-3H3,(H,28,35)(H,29,36)(H,30,37).
What are the key properties of N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide?
N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide has a molecular weight of 554.56 g/mol, XLogP of 0.36, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide is sourced from PubChem (CID 101397211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).