6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one

C48H64F2N10O6+2 — CID 154690058

IUPAC6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)[N+](c1nn(C3CCN(C(O)CCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC[N+](=O)C4=O)C5O)CC3)c3c1CN(C(C)O)CC3)=CCC2
InChIInChI=1S/C48H64F2N10O6/c1-30(61)56-23-17-40-39(29-56)45(57-19-8-10-31-24-36(32(27-51)28-52-2)37(44(49)50)26-42(31)57)54-60(40)34-15-21-55(22-16-34)43(62)12-6-4-3-5-7-18-53-33-13-14-35-38(25-33)47(64)59(46(35)63)41-11-9-20-58(66)48(41)65/h13-14,19,24-28,30,34,41,43-44,46,53,61-63H,3-12,15-18,20-23,29,51H2,1-2H3/q+2/b32-27+,52-28+
InChIKeySWWJPTZALCKZGE-ZSEJGZETSA-N
MW915.10 g/mol
LogP5.69
Rot. Bonds17

About 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one

6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one (PubChem CID 154690058) has the molecular formula C48H64F2N10O6+2 and a molecular weight of 915.10 g/mol. Its IUPAC name is 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one
PubChem CID154690058
Molecular FormulaC48H64F2N10O6+2
Molecular Weight915.10 g/mol
Exact Mass914.50
IUPAC Name6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)[N+](c1nn(C3CCN(C(O)CCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC[N+](=O)C4=O)C5O)CC3)c3c1CN(C(C)O)CC3)=CCC2
InChIInChI=1S/C48H64F2N10O6/c1-30(61)56-23-17-40-39(29-56)45(57-19-8-10-31-24-36(32(27-51)28-52-2)37(44(49)50)26-42(31)57)54-60(40)34-15-21-55(22-16-34)43(62)12-6-4-3-5-7-18-53-33-13-14-35-38(25-33)47(64)59(46(35)63)41-11-9-20-58(66)48(41)65/h13-14,19,24-28,30,34,41,43-44,46,53,61-63H,3-12,15-18,20-23,29,51H2,1-2H3/q+2/b32-27+,52-28+
InChIKeySWWJPTZALCKZGE-ZSEJGZETSA-N
XLogP5.69
TPSA195.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.10
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one (CID 154690058) is 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)[N+](c1nn(C3CCN(C(O)CCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC[N+](=O)C4=O)C5O)CC3)c3c1CN(C(C)O)CC3)=CCC2.
What is the InChIKey of 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one?
The InChIKey is SWWJPTZALCKZGE-ZSEJGZETSA-N. The full InChI is InChI=1S/C48H64F2N10O6/c1-30(61)56-23-17-40-39(29-56)45(57-19-8-10-31-24-36(32(27-51)28-52-2)37(44(49)50)26-42(31)57)54-60(40)34-15-21-55(22-16-34)43(62)12-6-4-3-5-7-18-53-33-13-14-35-38(25-33)47(64)59(46(35)63)41-11-9-20-58(66)48(41)65/h13-14,19,24-28,30,34,41,43-44,46,53,61-63H,3-12,15-18,20-23,29,51H2,1-2H3/q+2/b32-27+,52-28+.
What are the key properties of 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one?
6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one has a molecular weight of 915.10 g/mol, XLogP of 5.69, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-[4-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydroquinolin-1-ium-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]amino]-2-(1,2-dioxopiperidin-1-ium-3-yl)-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 154690058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).