N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C42H38N4O5 — CID 90646789

IUPACN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C42H38N4O5/c1-26-19-27-7-3-4-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-9-5-6-17-44(37)38)42(49)46(30-10-13-32(47)14-11-30)31-12-15-36-28(20-31)16-18-43(36)2/h3-4,7-8,10-16,18,20-23,26,47H,5-6,9,17,19,24-25H2,1-2H3/t26-/m1/s1
InChIKeyQEBDFYIAVYAQRA-AREMUKBSSA-N
MW678.79 g/mol
LogP7.98
Rot. Bonds5

About N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 90646789) has the molecular formula C42H38N4O5 and a molecular weight of 678.79 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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID90646789
Molecular FormulaC42H38N4O5
Molecular Weight678.79 g/mol
Exact Mass678.28
IUPAC NameN-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2
InChIInChI=1S/C42H38N4O5/c1-26-19-27-7-3-4-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-9-5-6-17-44(37)38)42(49)46(30-10-13-32(47)14-11-30)31-12-15-36-28(20-31)16-18-43(36)2/h3-4,7-8,10-16,18,20-23,26,47H,5-6,9,17,19,24-25H2,1-2H3/t26-/m1/s1
InChIKeyQEBDFYIAVYAQRA-AREMUKBSSA-N
XLogP7.98
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 57.98
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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide 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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 90646789) is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3ccc4c(ccn4C)c3)c3n1CCCC3)OCO2.
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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is QEBDFYIAVYAQRA-AREMUKBSSA-N. The full InChI is InChI=1S/C42H38N4O5/c1-26-19-27-7-3-4-8-29(27)24-45(26)41(48)34-23-40-39(50-25-51-40)22-33(34)38-21-35(37-9-5-6-17-44(37)38)42(49)46(30-10-13-32(47)14-11-30)31-12-15-36-28(20-31)16-18-43(36)2/h3-4,7-8,10-16,18,20-23,26,47H,5-6,9,17,19,24-25H2,1-2H3/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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 678.79 g/mol, XLogP of 7.98, 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-(1-methylindol-5-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 90646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).