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

C46H48N4O4 — CID 121454049

IUPACN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1ccc(CC(C)C(=O)N2Cc3cc(C(=O)N4Cc5ccccc5C[C@H]4C)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3C2)cc1
InChIInChI=1S/C46H48N4O4/c1-29-12-14-32(15-13-29)21-30(2)44(52)48-26-35-23-39(40(24-36(35)27-48)46(54)50-28-34-10-6-5-9-33(34)22-31(50)3)43-25-41(42-11-7-8-20-49(42)43)45(53)47(4)37-16-18-38(51)19-17-37/h5-6,9-10,12-19,23-25,30-31,51H,7-8,11,20-22,26-28H2,1-4H3/t30?,31-/m1/s1
InChIKeyTZDRLUJQFRPRAP-NLIBRCFJSA-N
MW720.91 g/mol
LogP8.09
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 121454049) has the molecular formula C46H48N4O4 and a molecular weight of 720.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID121454049
Molecular FormulaC46H48N4O4
Molecular Weight720.91 g/mol
Exact Mass720.37
IUPAC NameN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1ccc(CC(C)C(=O)N2Cc3cc(C(=O)N4Cc5ccccc5C[C@H]4C)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3C2)cc1
InChIInChI=1S/C46H48N4O4/c1-29-12-14-32(15-13-29)21-30(2)44(52)48-26-35-23-39(40(24-36(35)27-48)46(54)50-28-34-10-6-5-9-33(34)22-31(50)3)43-25-41(42-11-7-8-20-49(42)43)45(53)47(4)37-16-18-38(51)19-17-37/h5-6,9-10,12-19,23-25,30-31,51H,7-8,11,20-22,26-28H2,1-4H3/t30?,31-/m1/s1
InChIKeyTZDRLUJQFRPRAP-NLIBRCFJSA-N
XLogP8.09
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-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)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 121454049) is N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1ccc(CC(C)C(=O)N2Cc3cc(C(=O)N4Cc5ccccc5C[C@H]4C)c(-c4cc(C(=O)N(C)c5ccc(O)cc5)c5n4CCCC5)cc3C2)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is TZDRLUJQFRPRAP-NLIBRCFJSA-N. The full InChI is InChI=1S/C46H48N4O4/c1-29-12-14-32(15-13-29)21-30(2)44(52)48-26-35-23-39(40(24-36(35)27-48)46(54)50-28-34-10-6-5-9-33(34)22-31(50)3)43-25-41(42-11-7-8-20-49(42)43)45(53)47(4)37-16-18-38(51)19-17-37/h5-6,9-10,12-19,23-25,30-31,51H,7-8,11,20-22,26-28H2,1-4H3/t30?,31-/m1/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 720.91 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-methyl-3-(4-methylphenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 121454049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).