(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C63H80F3N9O6 — CID 155438898

About (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 155438898) has the molecular formula C63H80F3N9O6 and a molecular weight of 1116.38 g/mol. Its IUPAC name is (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 155438898
• Molecular Formula: C63H80F3N9O6
• Molecular Weight: 1116.38 g/mol
• Exact Mass: 1115.62
• IUPAC Name: (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(OCCCC3CC4(CCN(CC5CCC(n6cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(OC)cc7n6)CC5)CC4)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C63H80F3N9O6/c1-39(67-5)57(76)71-56(61(2,3)4)60(79)74-37-44-30-47(24-21-43(44)32-53(74)59(78)69-49-16-9-14-42-13-7-8-15-48(42)49)81-29-11-12-41-34-62(35-41)25-27-73(28-26-62)36-40-19-22-46(23-20-40)75-38-45-31-52(54(80-6)33-51(45)72-75)70-58(77)50-17-10-18-55(68-50)63(64,65)66/h7-8,10,13,15,17-18,21,24,30-31,33,38-41,46,49,53,56,67H,9,11-12,14,16,19-20,22-23,25-29,32,34-37H2,1-6H3,(H,69,78)(H,70,77)(H,71,76)/t39?,40?,46?,49-,53+,56?/m1/s1
• InChIKey: BCBKADKTUSRHDG-DIXXTZOASA-N
• XLogP: 10.38
• TPSA: 172.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.38
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 155438898) is (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2cc(OCCCC3CC4(CCN(CC5CCC(n6cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(OC)cc7n6)CC5)CC4)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BCBKADKTUSRHDG-DIXXTZOASA-N. The full InChI is InChI=1S/C63H80F3N9O6/c1-39(67-5)57(76)71-56(61(2,3)4)60(79)74-37-44-30-47(24-21-43(44)32-53(74)59(78)69-49-16-9-14-42-13-7-8-15-48(42)49)81-29-11-12-41-34-62(35-41)25-27-73(28-26-62)36-40-19-22-46(23-20-40)75-38-45-31-52(54(80-6)33-51(45)72-75)70-58(77)50-17-10-18-55(68-50)63(64,65)66/h7-8,10,13,15,17-18,21,24,30-31,33,38-41,46,49,53,56,67H,9,11-12,14,16,19-20,22-23,25-29,32,34-37H2,1-6H3,(H,69,78)(H,70,77)(H,71,76)/t39?,40?,46?,49-,53+,56?/m1/s1.

What are the key properties of (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1116.38 g/mol, XLogP of 10.38, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-[3-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155438898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).