6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

C23H27ClN4O4 — CID 90461439

IUPAC6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncccc12
InChIInChI=1S/C23H27ClN4O4/c1-13-11-18(31-3)16(22(29)27-13)12-25-23(30)19-17-5-4-8-26-28(17)21(20(19)24)14(2)15-6-9-32-10-7-15/h4-5,8,11,14-15H,6-7,9-10,12H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGQFKUOWXIMSANJ-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.45
Rot. Bonds6

About 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (PubChem CID 90461439) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
PubChem CID90461439
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncccc12
InChIInChI=1S/C23H27ClN4O4/c1-13-11-18(31-3)16(22(29)27-13)12-25-23(30)19-17-5-4-8-26-28(17)21(20(19)24)14(2)15-6-9-32-10-7-15/h4-5,8,11,14-15H,6-7,9-10,12H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGQFKUOWXIMSANJ-UHFFFAOYSA-N
XLogP3.45
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (CID 90461439) is 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncccc12.
What is the InChIKey of 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?
The InChIKey is GQFKUOWXIMSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-13-11-18(31-3)16(22(29)27-13)12-25-23(30)19-17-5-4-8-26-28(17)21(20(19)24)14(2)15-6-9-32-10-7-15/h4-5,8,11,14-15H,6-7,9-10,12H2,1-3H3,(H,25,30)(H,27,29).
What are the key properties of 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?
6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is sourced from PubChem (CID 90461439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).