methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164949263) has the molecular formula C79H95F3N16O9 and a molecular weight of 1469.73 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Name	methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID	164949263
Molecular Formula	C79H95F3N16O9
Molecular Weight	1469.73 g/mol
Exact Mass	1468.74
IUPAC Name	methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILES	COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(C(F)(F)F)cnn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChI	InChI=1S/C27H30F3N5O3.C26H33N7O4.C26H32N4O2/c1-15-7-8-21-22(34(15)26(37)38-3)9-10-23-25(21)32-24(13-19-12-18(14-31-33-19)27(28,29)30)35(23)20-6-4-5-17(11-20)16(2)36;1-17-5-6-20-21(33(17)26(36)37-3)7-8-22-25(20)29-23(10-14-31-12-4-11-27-31)32(22)16-24(35)30-13-9-19(15-30)28-18(2)34;1-18-8-10-21-22(29(18)26(31)32-2)11-12-23-25(21)28-24(13-9-19-6-4-3-5-7-19)30(23)20-14-16-27-17-15-20/h9-10,12,14-15,17,20H,4-8,11,13H2,1-3H3;4,7-8,11-12,17,19H,5-6,9-10,13-16H2,1-3H3,(H,28,34);3-7,11-12,18,20,27H,8-10,13-17H2,1-2H3/t15-,17+,20+;17-,19-;18-/m000/s1
InChIKey	AHKYBNLLOZRRBU-HCLJOQJFSA-N
XLogP	12.44
TPSA	264.19 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	14
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.73
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164949263) is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cc(C(F)(F)F)cnn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is AHKYBNLLOZRRBU-HCLJOQJFSA-N. The full InChI is InChI=1S/C27H30F3N5O3.C26H33N7O4.C26H32N4O2/c1-15-7-8-21-22(34(15)26(37)38-3)9-10-23-25(21)32-24(13-19-12-18(14-31-33-19)27(28,29)30)35(23)20-6-4-5-17(11-20)16(2)36;1-17-5-6-20-21(33(17)26(36)37-3)7-8-22-25(20)29-23(10-14-31-12-4-11-27-31)32(22)16-24(35)30-13-9-19(15-30)28-18(2)34;1-18-8-10-21-22(29(18)26(31)32-2)11-12-23-25(21)28-24(13-9-19-6-4-3-5-7-19)30(23)20-14-16-27-17-15-20/h9-10,12,14-15,17,20H,4-8,11,13H2,1-3H3;4,7-8,11-12,17,19H,5-6,9-10,13-16H2,1-3H3,(H,28,34);3-7,11-12,18,20,27H,8-10,13-17H2,1-2H3/t15-,17+,20+;17-,19-;18-/m000/s1.

What are the key properties of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

Where does this data come from?

All data for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[5-(trifluoromethyl)pyridazin-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-(2-phenylethyl)-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164949263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).