(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C40H49FN6O4 — CID 16733773

About (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 16733773) has the molecular formula C40H49FN6O4 and a molecular weight of 696.87 g/mol. Its IUPAC name is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• PubChem CID: 16733773
• Molecular Formula: C40H49FN6O4
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.38
• IUPAC Name: (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CN1C[C@H](C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H]2C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/C40H49FN6O4/c1-46-23-27(20-30-29-9-5-10-31-36(29)26(22-43-31)21-35(30)46)38(49)44-32(17-14-24-7-3-2-4-8-24)39(50)45-33(19-25-12-15-28(41)16-13-25)40(51)47-18-6-11-34(47)37(42)48/h5,9-10,12-13,15-16,20,22,24,27,32-35,43H,2-4,6-8,11,14,17-19,21,23H2,1H3,(H2,42,48)(H,44,49)(H,45,50)/t27-,32+,33+,34+,35-/m1/s1
• InChIKey: RKNAJYDRYXZMIZ-ALHDMZAZSA-N
• XLogP: 4.23
• TPSA: 140.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The IUPAC name of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 16733773) is (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The canonical SMILES for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CN1C[C@H](C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H]2C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

The InChIKey is RKNAJYDRYXZMIZ-ALHDMZAZSA-N. The full InChI is InChI=1S/C40H49FN6O4/c1-46-23-27(20-30-29-9-5-10-31-36(29)26(22-43-31)21-35(30)46)38(49)44-32(17-14-24-7-3-2-4-8-24)39(50)45-33(19-25-12-15-28(41)16-13-25)40(51)47-18-6-11-34(47)37(42)48/h5,9-10,12-13,15-16,20,22,24,27,32-35,43H,2-4,6-8,11,14,17-19,21,23H2,1H3,(H2,42,48)(H,44,49)(H,45,50)/t27-,32+,33+,34+,35-/m1/s1.

What are the key properties of (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?

(6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 696.87 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 16733773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).