N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide

C47H54F3N9O7 — CID 175383440

About N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide (PubChem CID 175383440) has the molecular formula C47H54F3N9O7 and a molecular weight of 914.00 g/mol. Its IUPAC name is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
• PubChem CID: 175383440
• Molecular Formula: C47H54F3N9O7
• Molecular Weight: 914.00 g/mol
• Exact Mass: 913.41
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCN2CCC(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C47H54F3N9O7/c1-26(29-18-30(47(48,49)50)20-31(51)19-29)53-42-33-21-38(37(65-4)22-35(33)54-27(2)55-42)66-25-46(13-14-46)24-57(3)40(61)12-17-58-15-10-28(11-16-58)23-52-34-7-5-6-32-41(34)45(64)59(44(32)63)36-8-9-39(60)56-43(36)62/h5-7,18-22,26,28,36,52H,8-17,23-25,51H2,1-4H3,(H,53,54,55)(H,56,60,62)/t26-,36?/m1/s1
• InChIKey: ITUGVLVMDAWJPV-IERCKHOLSA-N
• XLogP: 5.95
• TPSA: 201.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?

The IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide (CID 175383440) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide.

What is the SMILES notation for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?

The canonical SMILES for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCN2CCC(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?

The InChIKey is ITUGVLVMDAWJPV-IERCKHOLSA-N. The full InChI is InChI=1S/C47H54F3N9O7/c1-26(29-18-30(47(48,49)50)20-31(51)19-29)53-42-33-21-38(37(65-4)22-35(33)54-27(2)55-42)66-25-46(13-14-46)24-57(3)40(61)12-17-58-15-10-28(11-16-58)23-52-34-7-5-6-32-41(34)45(64)59(44(32)63)36-8-9-39(60)56-43(36)62/h5-7,18-22,26,28,36,52H,8-17,23-25,51H2,1-4H3,(H,53,54,55)(H,56,60,62)/t26-,36?/m1/s1.

What are the key properties of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide has a molecular weight of 914.00 g/mol, XLogP of 5.95, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]piperidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 175383440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).