(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C49H63N5O16 — CID 171038027

IUPAC(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C49H63N5O16/c1-31(2)38-26-32-27-42(41(63-3)28-34(32)39-29-40(55)35(49(61)62)30-53(38)39)70-13-5-11-51-43(56)10-14-64-16-18-66-20-22-68-24-25-69-23-21-67-19-17-65-15-12-50-36-7-4-6-33-45(36)48(60)54(47(33)59)37-8-9-44(57)52-46(37)58/h4,6-7,27-31,37-38,50H,5,8-26H2,1-3H3,(H,51,56)(H,61,62)(H,52,57,58)/t37?,38-/m0/s1
InChIKeyQGTRQNSEBYBUPU-OALPUDEUSA-N
MW978.06 g/mol
LogP2.86
Rot. Bonds31

About (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 171038027) has the molecular formula C49H63N5O16 and a molecular weight of 978.06 g/mol. Its IUPAC name is (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID171038027
Molecular FormulaC49H63N5O16
Molecular Weight978.06 g/mol
Exact Mass977.43
IUPAC Name(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C49H63N5O16/c1-31(2)38-26-32-27-42(41(63-3)28-34(32)39-29-40(55)35(49(61)62)30-53(38)39)70-13-5-11-51-43(56)10-14-64-16-18-66-20-22-68-24-25-69-23-21-67-19-17-65-15-12-50-36-7-4-6-33-45(36)48(60)54(47(33)59)37-8-9-44(57)52-46(37)58/h4,6-7,27-31,37-38,50H,5,8-26H2,1-3H3,(H,51,56)(H,61,62)(H,52,57,58)/t37?,38-/m0/s1
InChIKeyQGTRQNSEBYBUPU-OALPUDEUSA-N
XLogP2.86
TPSA257.82 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.06
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 171038027) is (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is QGTRQNSEBYBUPU-OALPUDEUSA-N. The full InChI is InChI=1S/C49H63N5O16/c1-31(2)38-26-32-27-42(41(63-3)28-34(32)39-29-40(55)35(49(61)62)30-53(38)39)70-13-5-11-51-43(56)10-14-64-16-18-66-20-22-68-24-25-69-23-21-67-19-17-65-15-12-50-36-7-4-6-33-45(36)48(60)54(47(33)59)37-8-9-44(57)52-46(37)58/h4,6-7,27-31,37-38,50H,5,8-26H2,1-3H3,(H,51,56)(H,61,62)(H,52,57,58)/t37?,38-/m0/s1.
What are the key properties of (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 978.06 g/mol, XLogP of 2.86, 31 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[3-[3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 171038027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).