N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one

C45H62ClN5O5 — CID 177340547

About N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one

N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one (PubChem CID 177340547) has the molecular formula C45H62ClN5O5 and a molecular weight of 788.47 g/mol. Its IUPAC name is N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one.

Molecular Properties

• Compound Name: N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one
• PubChem CID: 177340547
• Molecular Formula: C45H62ClN5O5
• Molecular Weight: 788.47 g/mol
• Exact Mass: 787.44
• IUPAC Name: N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one
• SMILES: CC.CCC(C)CC1(CC)CNC(=O)CO1.CCC(C)c1c(NC(=O)C2=CCNN(C)C2=O)cccc1-c1cccc(-c2cc3c(c(OC)n2)C(C)CC3)c1Cl
• InChI: InChI=1S/C32H35ClN4O3.C11H21NO2.C2H6/c1-6-18(2)28-21(9-8-12-25(28)35-30(38)24-15-16-34-37(4)32(24)39)22-10-7-11-23(29(22)33)26-17-20-14-13-19(3)27(20)31(36-26)40-5;1-4-9(3)6-11(5-2)8-12-10(13)7-14-11;1-2/h7-12,15,17-19,34H,6,13-14,16H2,1-5H3,(H,35,38);9H,4-8H2,1-3H3,(H,12,13);1-2H3
• InChIKey: SDVBRNZTAVJKSM-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.47
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one?

The IUPAC name of N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one (CID 177340547) is N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one.

What is the SMILES notation for N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one?

The canonical SMILES for N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one is CC.CCC(C)CC1(CC)CNC(=O)CO1.CCC(C)c1c(NC(=O)C2=CCNN(C)C2=O)cccc1-c1cccc(-c2cc3c(c(OC)n2)C(C)CC3)c1Cl.

What is the InChIKey of N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one?

The InChIKey is SDVBRNZTAVJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O3.C11H21NO2.C2H6/c1-6-18(2)28-21(9-8-12-25(28)35-30(38)24-15-16-34-37(4)32(24)39)22-10-7-11-23(29(22)33)26-17-20-14-13-19(3)27(20)31(36-26)40-5;1-4-9(3)6-11(5-2)8-12-10(13)7-14-11;1-2/h7-12,15,17-19,34H,6,13-14,16H2,1-5H3,(H,35,38);9H,4-8H2,1-3H3,(H,12,13);1-2H3.

What are the key properties of N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one?

N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one has a molecular weight of 788.47 g/mol, XLogP of 9.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-butan-2-yl-3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]phenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide;ethane;6-ethyl-6-(2-methylbutyl)morpholin-3-one is sourced from PubChem (CID 177340547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).