N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine

C27H35FN6O — CID 177173749

About N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine

N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 177173749) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 177173749
• Molecular Formula: C27H35FN6O
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.29
• IUPAC Name: N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)c1ccc(-c2cc(N3C[C@H]4CN(C)CC[C@H]4C3)c3cc(F)c(OC)cc3n2)cn1
• InChI: InChI=1S/C27H35FN6O/c1-29-8-10-33(3)27-6-5-18(14-30-27)23-12-25(21-11-22(28)26(35-4)13-24(21)31-23)34-16-19-7-9-32(2)15-20(19)17-34/h5-6,11-14,19-20,29H,7-10,15-17H2,1-4H3/t19-,20+/m0/s1
• InChIKey: UHAIWINTFKJLLJ-VQTJNVASSA-N
• XLogP: 3.49
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine (CID 177173749) is N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)c1ccc(-c2cc(N3C[C@H]4CN(C)CC[C@H]4C3)c3cc(F)c(OC)cc3n2)cn1.

What is the InChIKey of N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is UHAIWINTFKJLLJ-VQTJNVASSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-29-8-10-33(3)27-6-5-18(14-30-27)23-12-25(21-11-22(28)26(35-4)13-24(21)31-23)34-16-19-7-9-32(2)15-20(19)17-34/h5-6,11-14,19-20,29H,7-10,15-17H2,1-4H3/t19-,20+/m0/s1.

What are the key properties of N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine?

N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 478.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluoro-7-methoxyquinolin-2-yl]-2-pyridinyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 177173749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).