3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide

C29H29Cl2N7O3 — CID 46213946

IUPAC3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)C)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C29H29Cl2N7O3/c1-4-38-28(40)25(34-29(41)35-26-22(30)16-32-17-23(26)31)15-24(36-38)20-9-5-7-18(13-20)19-8-6-10-21(14-19)27(39)33-11-12-37(2)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,33,39)(H2,32,34,35,41)
InChIKeyAKYNAGZPIIPONO-UHFFFAOYSA-N
MW594.50 g/mol
LogP5.23
Rot. Bonds9

About 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 46213946) has the molecular formula C29H29Cl2N7O3 and a molecular weight of 594.50 g/mol. Its IUPAC name is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID46213946
Molecular FormulaC29H29Cl2N7O3
Molecular Weight594.50 g/mol
Exact Mass593.17
IUPAC Name3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)C)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
InChIInChI=1S/C29H29Cl2N7O3/c1-4-38-28(40)25(34-29(41)35-26-22(30)16-32-17-23(26)31)15-24(36-38)20-9-5-7-18(13-20)19-8-6-10-21(14-19)27(39)33-11-12-37(2)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,33,39)(H2,32,34,35,41)
InChIKeyAKYNAGZPIIPONO-UHFFFAOYSA-N
XLogP5.23
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 46213946) is 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCN(C)C)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.
What is the InChIKey of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is AKYNAGZPIIPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O3/c1-4-38-28(40)25(34-29(41)35-26-22(30)16-32-17-23(26)31)15-24(36-38)20-9-5-7-18(13-20)19-8-6-10-21(14-19)27(39)33-11-12-37(2)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,33,39)(H2,32,34,35,41).
What are the key properties of 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 594.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 46213946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).