5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

C44H42N6O5 — CID 121453489

IUPAC5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc4c(c2)OCO4)C3)n1C
InChIInChI=1S/C44H42N6O5/c1-26-14-29-8-6-7-9-31(29)24-50(26)44(53)37-19-33-23-49(41(51)16-28-10-11-39-40(15-28)55-25-54-39)22-32(33)18-36(37)38-20-35(27(2)47(38)4)43(52)48(5)34-17-30-12-13-46(3)42(30)45-21-34/h6-13,15,17-21,26H,14,16,22-25H2,1-5H3/t26-/m1/s1
InChIKeyQAMIWZCNDFTRCC-AREMUKBSSA-N
MW734.86 g/mol
LogP6.56
Rot. Bonds6

About 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide

5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (PubChem CID 121453489) has the molecular formula C44H42N6O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
PubChem CID121453489
Molecular FormulaC44H42N6O5
Molecular Weight734.86 g/mol
Exact Mass734.32
IUPAC Name5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)N(C)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc4c(c2)OCO4)C3)n1C
InChIInChI=1S/C44H42N6O5/c1-26-14-29-8-6-7-9-31(29)24-50(26)44(53)37-19-33-23-49(41(51)16-28-10-11-39-40(15-28)55-25-54-39)22-32(33)18-36(37)38-20-35(27(2)47(38)4)43(52)48(5)34-17-30-12-13-46(3)42(30)45-21-34/h6-13,15,17-21,26H,14,16,22-25H2,1-5H3/t26-/m1/s1
InChIKeyQAMIWZCNDFTRCC-AREMUKBSSA-N
XLogP6.56
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 397855
[1-(3-Benzo[1,3]dioxol-5-ylmethyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 9828040
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 45261470
1-[[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 9828127
US9108983, Example 42
CID 112500256
US9108983, Example 44
CID 112500258
US9108983, Example 48
CID 112500263
US9108983, Example 49
CID 112500264
US9108983, Example 50
CID 112500265
US9108983, Example 65
CID 112500278

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide (CID 121453489) is 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc4c(c2)OCO4)C3)n1C.
What is the InChIKey of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
The InChIKey is QAMIWZCNDFTRCC-AREMUKBSSA-N. The full InChI is InChI=1S/C44H42N6O5/c1-26-14-29-8-6-7-9-31(29)24-50(26)44(53)37-19-33-23-49(41(51)16-28-10-11-39-40(15-28)55-25-54-39)22-32(33)18-36(37)38-20-35(27(2)47(38)4)43(52)48(5)34-17-30-12-13-46(3)42(30)45-21-34/h6-13,15,17-21,26H,14,16,22-25H2,1-5H3/t26-/m1/s1.
What are the key properties of 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide?
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide has a molecular weight of 734.86 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 121453489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).