N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide

C46H59F3N10O4 — CID 170728002

About N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide

N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide (PubChem CID 170728002) has the molecular formula C46H59F3N10O4 and a molecular weight of 873.04 g/mol. Its IUPAC name is N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide
• PubChem CID: 170728002
• Molecular Formula: C46H59F3N10O4
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.47
• IUPAC Name: N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide
• SMILES: [H]/N=C1\NC(=O)CC[C@@H]1NC(=O)c1ccc(C)c(OCC(C)CN(CCC)CC2COC3(CCN(c4ccc(C5c6ccc7[nH]ncc7c6C[C@@H](C)N5CC(F)(F)F)nc4)CC3)C2)n1
• InChI: InChI=1S/C46H59F3N10O4/c1-5-16-57(23-28(2)25-62-44-29(3)6-9-39(54-44)43(61)53-38-12-13-40(60)55-42(38)50)24-31-20-45(63-26-31)14-17-58(18-15-45)32-7-10-37(51-21-32)41-33-8-11-36-35(22-52-56-36)34(33)19-30(4)59(41)27-46(47,48)49/h6-11,21-22,28,30-31,38,41H,5,12-20,23-27H2,1-4H3,(H,52,56)(H,53,61)(H2,50,55,60)/t28?,30-,31?,38+,41?/m1/s1
• InChIKey: BARDYJXAMYVWCA-MLLXRQBCSA-N
• XLogP: 6.35
• TPSA: 164.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide?

The IUPAC name of N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide (CID 170728002) is N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide?

The canonical SMILES for N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide is [H]/N=C1\NC(=O)CC[C@@H]1NC(=O)c1ccc(C)c(OCC(C)CN(CCC)CC2COC3(CCN(c4ccc(C5c6ccc7[nH]ncc7c6C[C@@H](C)N5CC(F)(F)F)nc4)CC3)C2)n1.

What is the InChIKey of N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide?

The InChIKey is BARDYJXAMYVWCA-MLLXRQBCSA-N. The full InChI is InChI=1S/C46H59F3N10O4/c1-5-16-57(23-28(2)25-62-44-29(3)6-9-39(54-44)43(61)53-38-12-13-40(60)55-42(38)50)24-31-20-45(63-26-31)14-17-58(18-15-45)32-7-10-37(51-21-32)41-33-8-11-36-35(22-52-56-36)34(33)19-30(4)59(41)27-46(47,48)49/h6-11,21-22,28,30-31,38,41H,5,12-20,23-27H2,1-4H3,(H,52,56)(H,53,61)(H2,50,55,60)/t28?,30-,31?,38+,41?/m1/s1.

What are the key properties of N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide?

N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide has a molecular weight of 873.04 g/mol, XLogP of 6.35, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-imino-6-oxopiperidin-3-yl]-5-methyl-6-[2-methyl-3-[[8-[6-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl-propylamino]propoxy]pyridine-2-carboxamide is sourced from PubChem (CID 170728002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).