N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen

C26H30N6O6S — CID 169146985

IUPACN-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2cnnc(OCC3(S(=O)(=O)N4CCCCOC4)CC3)c21.[H][H]
InChIInChI=1S/C26H28N6O6S.H2/c1-31-22-20(12-21(25(31)34)23(33)28-14-19-6-4-18(13-27)5-7-19)15-29-30-24(22)38-16-26(8-9-26)39(35,36)32-10-2-3-11-37-17-32;/h4-7,12,15H,2-3,8-11,14,16-17H2,1H3,(H,28,33);1H
InChIKeyKDIYARPKTQHFRU-UHFFFAOYSA-N
MW554.63 g/mol
LogP1.69
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen

N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen (PubChem CID 169146985) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen
PubChem CID169146985
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC NameN-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2cnnc(OCC3(S(=O)(=O)N4CCCCOC4)CC3)c21.[H][H]
InChIInChI=1S/C26H28N6O6S.H2/c1-31-22-20(12-21(25(31)34)23(33)28-14-19-6-4-18(13-27)5-7-19)15-29-30-24(22)38-16-26(8-9-26)39(35,36)32-10-2-3-11-37-17-32;/h4-7,12,15H,2-3,8-11,14,16-17H2,1H3,(H,28,33);1H
InChIKeyKDIYARPKTQHFRU-UHFFFAOYSA-N
XLogP1.69
TPSA156.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen (CID 169146985) is N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen is Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2cnnc(OCC3(S(=O)(=O)N4CCCCOC4)CC3)c21.[H][H].
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen?
The InChIKey is KDIYARPKTQHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6S.H2/c1-31-22-20(12-21(25(31)34)23(33)28-14-19-6-4-18(13-27)5-7-19)15-29-30-24(22)38-16-26(8-9-26)39(35,36)32-10-2-3-11-37-17-32;/h4-7,12,15H,2-3,8-11,14,16-17H2,1H3,(H,28,33);1H.
What are the key properties of N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen?
N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen has a molecular weight of 554.63 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-(1,3-oxazepan-3-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 169146985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).