(E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide

C53H80ClN5O3 — CID 177340945

About (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide

(E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide (PubChem CID 177340945) has the molecular formula C53H80ClN5O3 and a molecular weight of 870.71 g/mol. Its IUPAC name is (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide
• PubChem CID: 177340945
• Molecular Formula: C53H80ClN5O3
• Molecular Weight: 870.71 g/mol
• Exact Mass: 869.59
• IUPAC Name: (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide
• SMILES: CC.CCC(C)c1c(NC(=O)/C(=C/CN)C(NC)=C2CCC2)cccc1-c1cccc(-c2cc3c(c(OC)n2)C(C)CC3)c1Cl.CC[C@@H](C)CCC(CC)(CC)NC(=O)C(C)C
• InChI: InChI=1S/C36H43ClN4O2.C15H31NO.C2H6/c1-6-21(2)32-25(12-9-15-29(32)40-35(42)28(18-19-38)34(39-4)23-10-7-11-23)26-13-8-14-27(33(26)37)30-20-24-17-16-22(3)31(24)36(41-30)43-5;1-7-13(6)10-11-15(8-2,9-3)16-14(17)12(4)5;1-2/h8-9,12-15,18,20-22,39H,6-7,10-11,16-17,19,38H2,1-5H3,(H,40,42);12-13H,7-11H2,1-6H3,(H,16,17);1-2H3/b28-18+;;/t;13-;/m.1./s1
• InChIKey: LAGCYVAQVPIENP-MPHCFNRGSA-N
• XLogP: 13.29
• TPSA: 118.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.71
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The IUPAC name of (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide (CID 177340945) is (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide.

What is the SMILES notation for (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The canonical SMILES for (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide is CC.CCC(C)c1c(NC(=O)/C(=C/CN)C(NC)=C2CCC2)cccc1-c1cccc(-c2cc3c(c(OC)n2)C(C)CC3)c1Cl.CC[C@@H](C)CCC(CC)(CC)NC(=O)C(C)C.

What is the InChIKey of (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

The InChIKey is LAGCYVAQVPIENP-MPHCFNRGSA-N. The full InChI is InChI=1S/C36H43ClN4O2.C15H31NO.C2H6/c1-6-21(2)32-25(12-9-15-29(32)40-35(42)28(18-19-38)34(39-4)23-10-7-11-23)26-13-8-14-27(33(26)37)30-20-24-17-16-22(3)31(24)36(41-30)43-5;1-7-13(6)10-11-15(8-2,9-3)16-14(17)12(4)5;1-2/h8-9,12-15,18,20-22,39H,6-7,10-11,16-17,19,38H2,1-5H3,(H,40,42);12-13H,7-11H2,1-6H3,(H,16,17);1-2H3/b28-18+;;/t;13-;/m.1./s1.

What are the key properties of (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide?

(E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide has a molecular weight of 870.71 g/mol, XLogP of 13.29, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-amino-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-[cyclobutylidene(methylamino)methyl]but-2-enamide;ethane;N-[(6R)-3-ethyl-6-methyloctan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 177340945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).