N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide

C48H62F3N11O3 — CID 171511029

About N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide

N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide (PubChem CID 171511029) has the molecular formula C48H62F3N11O3 and a molecular weight of 898.09 g/mol. Its IUPAC name is N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide.

Molecular Properties

• Compound Name: N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide
• PubChem CID: 171511029
• Molecular Formula: C48H62F3N11O3
• Molecular Weight: 898.09 g/mol
• Exact Mass: 897.50
• IUPAC Name: N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide
• SMILES: C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCN5CCN(CC6CCN(c7ccc8c(c7)CN(NC=CC)C8=O)CC6)CC5)CC4)cn3c2=O)c1
• InChI: InChI=1S/C48H62F3N11O3/c1-4-15-54-62-33-39-29-40(8-9-43(39)46(62)63)59-19-11-37(12-20-59)30-58-23-21-56(22-24-58)25-26-65-42-13-17-57(18-14-42)31-38-28-44(48(49,50)51)45-34-60(47(64)61(45)32-38)41-7-5-6-36(27-41)10-16-55(3)35-53-52-2/h4-9,15,27-29,32,34-35,37,42,54H,2,10-14,16-26,30-31,33H2,1,3H3/b15-4?,53-35-
• InChIKey: BGXNSLMZIXBLLR-NLCNMMQYSA-N
• XLogP: 5.74
• TPSA: 108.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide?

The IUPAC name of N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide (CID 171511029) is N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide.

What is the SMILES notation for N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide?

The canonical SMILES for N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide is C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCN5CCN(CC6CCN(c7ccc8c(c7)CN(NC=CC)C8=O)CC6)CC5)CC4)cn3c2=O)c1.

What is the InChIKey of N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide?

The InChIKey is BGXNSLMZIXBLLR-NLCNMMQYSA-N. The full InChI is InChI=1S/C48H62F3N11O3/c1-4-15-54-62-33-39-29-40(8-9-43(39)46(62)63)59-19-11-37(12-20-59)30-58-23-21-56(22-24-58)25-26-65-42-13-17-57(18-14-42)31-38-28-44(48(49,50)51)45-34-60(47(64)61(45)32-38)41-7-5-6-36(27-41)10-16-55(3)35-53-52-2/h4-9,15,27-29,32,34-35,37,42,54H,2,10-14,16-26,30-31,33H2,1,3H3/b15-4?,53-35-.

What are the key properties of N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide?

N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide has a molecular weight of 898.09 g/mol, XLogP of 5.74, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide is sourced from PubChem (CID 171511029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).