N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride

C42H33ClN4O5 — CID 121409733

IUPACN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4ncccc4c3)c3ccccn13)OCO2.Cl
InChIInChI=1S/C42H32N4O5.ClH/c1-26-19-27-7-2-3-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-10-4-5-18-44(37)38)42(49)46(30-11-14-32(47)15-12-30)31-13-16-36-28(20-31)9-6-17-43-36;/h2-18,20-23,26,47H,19,24-25H2,1H3;1H/t26-;/m1./s1
InChIKeyBVUJIUPRSNIIBS-UFTMZEDQSA-N
MW709.20 g/mol
LogP8.58
Rot. Bonds5

About N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride (PubChem CID 121409733) has the molecular formula C42H33ClN4O5 and a molecular weight of 709.20 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride
PubChem CID121409733
Molecular FormulaC42H33ClN4O5
Molecular Weight709.20 g/mol
Exact Mass708.21
IUPAC NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4ncccc4c3)c3ccccn13)OCO2.Cl
InChIInChI=1S/C42H32N4O5.ClH/c1-26-19-27-7-2-3-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-10-4-5-18-44(37)38)42(49)46(30-11-14-32(47)15-12-30)31-13-16-36-28(20-31)9-6-17-43-36;/h2-18,20-23,26,47H,19,24-25H2,1H3;1H/t26-;/m1./s1
InChIKeyBVUJIUPRSNIIBS-UFTMZEDQSA-N
XLogP8.58
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride?
The IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride (CID 121409733) is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4ncccc4c3)c3ccccn13)OCO2.Cl.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride?
The InChIKey is BVUJIUPRSNIIBS-UFTMZEDQSA-N. The full InChI is InChI=1S/C42H32N4O5.ClH/c1-26-19-27-7-2-3-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-10-4-5-18-44(37)38)42(49)46(30-11-14-32(47)15-12-30)31-13-16-36-28(20-31)9-6-17-43-36;/h2-18,20-23,26,47H,19,24-25H2,1H3;1H/t26-;/m1./s1.
What are the key properties of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride?
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride has a molecular weight of 709.20 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-quinolin-6-ylindolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 121409733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).