1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid

C40H43Cl2N5O7 — CID 142459794

IUPAC1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCCC(O)(C(=O)O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43Cl2N5O7/c1-52-36-23(19-43-20-25-11-15-34(48)44-25)10-13-32(45-36)30-9-4-8-29(35(30)42)26-6-3-7-28-27(26)12-14-33(28)54-38-31(41)18-24(37(46-38)53-2)21-47-17-5-16-40(51,22-47)39(49)50/h3-4,6-10,13,18,25,33,43,51H,5,11-12,14-17,19-22H2,1-2H3,(H,44,48)(H,49,50)/t25-,33-,40?/m0/s1
InChIKeyAFRYABMJRURPSG-JSWSBKFYSA-N
MW776.72 g/mol
LogP5.98
Rot. Bonds13

About 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid (PubChem CID 142459794) has the molecular formula C40H43Cl2N5O7 and a molecular weight of 776.72 g/mol. Its IUPAC name is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
PubChem CID142459794
Molecular FormulaC40H43Cl2N5O7
Molecular Weight776.72 g/mol
Exact Mass775.25
IUPAC Name1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCCC(O)(C(=O)O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43Cl2N5O7/c1-52-36-23(19-43-20-25-11-15-34(48)44-25)10-13-32(45-36)30-9-4-8-29(35(30)42)26-6-3-7-28-27(26)12-14-33(28)54-38-31(41)18-24(37(46-38)53-2)21-47-17-5-16-40(51,22-47)39(49)50/h3-4,6-10,13,18,25,33,43,51H,5,11-12,14-17,19-22H2,1-2H3,(H,44,48)(H,49,50)/t25-,33-,40?/m0/s1
InChIKeyAFRYABMJRURPSG-JSWSBKFYSA-N
XLogP5.98
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.72
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid (CID 142459794) is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCCC(O)(C(=O)O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid?
The InChIKey is AFRYABMJRURPSG-JSWSBKFYSA-N. The full InChI is InChI=1S/C40H43Cl2N5O7/c1-52-36-23(19-43-20-25-11-15-34(48)44-25)10-13-32(45-36)30-9-4-8-29(35(30)42)26-6-3-7-28-27(26)12-14-33(28)54-38-31(41)18-24(37(46-38)53-2)21-47-17-5-16-40(51,22-47)39(49)50/h3-4,6-10,13,18,25,33,43,51H,5,11-12,14-17,19-22H2,1-2H3,(H,44,48)(H,49,50)/t25-,33-,40?/m0/s1.
What are the key properties of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid?
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid has a molecular weight of 776.72 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-3-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 142459794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).