[(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide

C33H53F2N8O- — CID 154690214

About [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide

[(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide (PubChem CID 154690214) has the molecular formula C33H53F2N8O- and a molecular weight of 615.84 g/mol. Its IUPAC name is [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide.

Molecular Properties

• Compound Name: [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
• PubChem CID: 154690214
• Molecular Formula: C33H53F2N8O-
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.43
• IUPAC Name: [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
• SMILES: CN/C=C(\C[NH-])c1cc2c(cc1C(F)F)N(C(N)C1CN(C(C)=O)CCC1NC1CCN(CC3CCNCC3)CC1)CCC2
• InChI: InChI=1S/C33H53F2N8O/c1-22(44)42-15-9-30(40-26-7-13-41(14-8-26)20-23-5-10-39-11-6-23)29(21-42)33(37)43-12-3-4-24-16-27(25(18-36)19-38-2)28(32(34)35)17-31(24)43/h16-17,19,23,26,29-30,32-33,36,38-40H,3-15,18,20-21,37H2,1-2H3/q-1/b25-19+
• InChIKey: IXXUFNBVADXTGB-NCELDCMTSA-N
• XLogP: 3.56
• TPSA: 112.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide?

The IUPAC name of [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide (CID 154690214) is [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide.

What is the SMILES notation for [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide?

The canonical SMILES for [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide is CN/C=C(\C[NH-])c1cc2c(cc1C(F)F)N(C(N)C1CN(C(C)=O)CCC1NC1CCN(CC3CCNCC3)CC1)CCC2.

What is the InChIKey of [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide?

The InChIKey is IXXUFNBVADXTGB-NCELDCMTSA-N. The full InChI is InChI=1S/C33H53F2N8O/c1-22(44)42-15-9-30(40-26-7-13-41(14-8-26)20-23-5-10-39-11-6-23)29(21-42)33(37)43-12-3-4-24-16-27(25(18-36)19-38-2)28(32(34)35)17-31(24)43/h16-17,19,23,26,29-30,32-33,36,38-40H,3-15,18,20-21,37H2,1-2H3/q-1/b25-19+.

What are the key properties of [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide?

[(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide has a molecular weight of 615.84 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[1-[[1-acetyl-4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]amino]piperidin-3-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide is sourced from PubChem (CID 154690214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).