6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C34H47F2N9O4 — CID 169106316

About 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 169106316) has the molecular formula C34H47F2N9O4 and a molecular weight of 683.81 g/mol. Its IUPAC name is 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 169106316
• Molecular Formula: C34H47F2N9O4
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.37
• IUPAC Name: 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CC(C)C(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)CCN(C)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3[C@H](C)C#N)c2c1
• InChI: InChI=1S/C34H47F2N9O4/c1-21(2)31(48)27(8-7-13-40-33(38)43(4)5)42-29(46)12-15-44(6)23-9-10-26-25(16-23)24(11-14-39-26)32(49)41-19-30(47)45-20-34(35,36)17-28(45)22(3)18-37/h9-11,14,16,21-22,27-28H,7-8,12-13,15,17,19-20H2,1-6H3,(H2,38,40)(H,41,49)(H,42,46)/t22-,27+,28+/m1/s1
• InChIKey: ROMAHLJHRNUCMT-WWEDSPNTSA-N
• XLogP: 2.55
• TPSA: 177.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 169106316) is 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CC(C)C(=O)[C@H](CCC/N=C(\N)N(C)C)NC(=O)CCN(C)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3[C@H](C)C#N)c2c1.

What is the InChIKey of 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is ROMAHLJHRNUCMT-WWEDSPNTSA-N. The full InChI is InChI=1S/C34H47F2N9O4/c1-21(2)31(48)27(8-7-13-40-33(38)43(4)5)42-29(46)12-15-44(6)23-9-10-26-25(16-23)24(11-14-39-26)32(49)41-19-30(47)45-20-34(35,36)17-28(45)22(3)18-37/h9-11,14,16,21-22,27-28H,7-8,12-13,15,17,19-20H2,1-6H3,(H2,38,40)(H,41,49)(H,42,46)/t22-,27+,28+/m1/s1.

What are the key properties of 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 683.81 g/mol, XLogP of 2.55, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[(4S)-1-[[amino(dimethylamino)methylidene]amino]-6-methyl-5-oxoheptan-4-yl]amino]-3-oxopropyl]-methylamino]-N-[2-[(2S)-2-[(1S)-1-cyanoethyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 169106316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).