3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide

C63H54ClN11O11 — CID 145117894

IUPAC3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide
SMILESN#Cc1ccc2cc(OCC(=O)c3cn(CCN4C[C@H](O)[C@@H](O)C4)c4cc(Oc5cccnn5)cc(O[C@H]5CCN(CCn6cc(C(=O)COc7cc8ccc(Cl)cc8cc7C(N)=O)c7ccc(Oc8cccnn8)cc76)C5)c34)c(C(N)=O)cc2c1
InChIInChI=1S/C63H54ClN11O11/c64-41-8-7-38-24-57(47(63(67)81)22-40(38)20-41)82-34-54(78)48-30-74(50-25-42(9-10-45(48)50)85-59-3-1-12-68-70-59)17-15-72-14-11-43(29-72)84-58-27-44(86-60-4-2-13-69-71-60)26-51-61(58)49(31-75(51)18-16-73-32-52(76)53(77)33-73)55(79)35-83-56-23-37-6-5-36(28-65)19-39(37)21-46(56)62(66)80/h1-10,12-13,19-27,30-31,43,52-53,76-77H,11,14-18,29,32-35H2,(H2,66,80)(H2,67,81)/t43-,52-,53-/m0/s1
InChIKeyLPZVFNUDDDTDOZ-AFHGYOPPSA-N
MW1176.64 g/mol
LogP7.50
Rot. Bonds22

About 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide

3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide (PubChem CID 145117894) has the molecular formula C63H54ClN11O11 and a molecular weight of 1176.64 g/mol. Its IUPAC name is 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide
PubChem CID145117894
Molecular FormulaC63H54ClN11O11
Molecular Weight1176.64 g/mol
Exact Mass1175.37
IUPAC Name3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide
SMILESN#Cc1ccc2cc(OCC(=O)c3cn(CCN4C[C@H](O)[C@@H](O)C4)c4cc(Oc5cccnn5)cc(O[C@H]5CCN(CCn6cc(C(=O)COc7cc8ccc(Cl)cc8cc7C(N)=O)c7ccc(Oc8cccnn8)cc76)C5)c34)c(C(N)=O)cc2c1
InChIInChI=1S/C63H54ClN11O11/c64-41-8-7-38-24-57(47(63(67)81)22-40(38)20-41)82-34-54(78)48-30-74(50-25-42(9-10-45(48)50)85-59-3-1-12-68-70-59)17-15-72-14-11-43(29-72)84-58-27-44(86-60-4-2-13-69-71-60)26-51-61(58)49(31-75(51)18-16-73-32-52(76)53(77)33-73)55(79)35-83-56-23-37-6-5-36(28-65)19-39(37)21-46(56)62(66)80/h1-10,12-13,19-27,30-31,43,52-53,76-77H,11,14-18,29,32-35H2,(H2,66,80)(H2,67,81)/t43-,52-,53-/m0/s1
InChIKeyLPZVFNUDDDTDOZ-AFHGYOPPSA-N
XLogP7.50
TPSA298.62 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.64
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide?
The IUPAC name of 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide (CID 145117894) is 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide.
What is the SMILES notation for 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide?
The canonical SMILES for 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide is N#Cc1ccc2cc(OCC(=O)c3cn(CCN4C[C@H](O)[C@@H](O)C4)c4cc(Oc5cccnn5)cc(O[C@H]5CCN(CCn6cc(C(=O)COc7cc8ccc(Cl)cc8cc7C(N)=O)c7ccc(Oc8cccnn8)cc76)C5)c34)c(C(N)=O)cc2c1.
What is the InChIKey of 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide?
The InChIKey is LPZVFNUDDDTDOZ-AFHGYOPPSA-N. The full InChI is InChI=1S/C63H54ClN11O11/c64-41-8-7-38-24-57(47(63(67)81)22-40(38)20-41)82-34-54(78)48-30-74(50-25-42(9-10-45(48)50)85-59-3-1-12-68-70-59)17-15-72-14-11-43(29-72)84-58-27-44(86-60-4-2-13-69-71-60)26-51-61(58)49(31-75(51)18-16-73-32-52(76)53(77)33-73)55(79)35-83-56-23-37-6-5-36(28-65)19-39(37)21-46(56)62(66)80/h1-10,12-13,19-27,30-31,43,52-53,76-77H,11,14-18,29,32-35H2,(H2,66,80)(H2,67,81)/t43-,52-,53-/m0/s1.
What are the key properties of 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide?
3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide has a molecular weight of 1176.64 g/mol, XLogP of 7.50, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3S)-1-[2-[3-[2-(3-carbamoyl-6-chloronaphthalen-2-yl)oxyacetyl]-6-pyridazin-3-yloxyindol-1-yl]ethyl]pyrrolidin-3-yl]oxy-1-[2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-6-pyridazin-3-yloxyindol-3-yl]-2-oxoethoxy]-7-cyanonaphthalene-2-carboxamide is sourced from PubChem (CID 145117894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).