N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide

C22H26N4O4 — CID 88939997

IUPACN,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESC=C(/C=C\C=C/C)[C@@H](CC)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O
InChIInChI=1S/C22H26N4O4/c1-6-8-9-10-13(3)15(7-2)24-17-18(21(29)20(17)28)25-16-12-23-11-14(19(16)27)22(30)26(4)5/h6,8-12,15,24-25H,3,7H2,1-2,4-5H3,(H,23,27)/b8-6-,10-9-/t15-/m1/s1
InChIKeyPQAHTDFEHMSLCR-ZLNWWKIVSA-N
MW410.47 g/mol
LogP2.30
Rot. Bonds9

About N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide

N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 88939997) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
PubChem CID88939997
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESC=C(/C=C\C=C/C)[C@@H](CC)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O
InChIInChI=1S/C22H26N4O4/c1-6-8-9-10-13(3)15(7-2)24-17-18(21(29)20(17)28)25-16-12-23-11-14(19(16)27)22(30)26(4)5/h6,8-12,15,24-25H,3,7H2,1-2,4-5H3,(H,23,27)/b8-6-,10-9-/t15-/m1/s1
InChIKeyPQAHTDFEHMSLCR-ZLNWWKIVSA-N
XLogP2.30
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (CID 88939997) is N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide is C=C(/C=C\C=C/C)[C@@H](CC)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O.
What is the InChIKey of N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is PQAHTDFEHMSLCR-ZLNWWKIVSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-6-8-9-10-13(3)15(7-2)24-17-18(21(29)20(17)28)25-16-12-23-11-14(19(16)27)22(30)26(4)5/h6,8-12,15,24-25H,3,7H2,1-2,4-5H3,(H,23,27)/b8-6-,10-9-/t15-/m1/s1.
What are the key properties of N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[2-[[(3R,5Z,7Z)-4-methylidenenona-5,7-dien-3-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 88939997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).