1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate

C44H42N6O5 — CID 121453502

IUPAC1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)OCc1cnc3[nH]ccc3c1)C2
InChIInChI=1S/C44H42N6O5/c1-27-17-29-7-3-4-8-31(29)25-50(27)43(53)37-20-33-24-48(44(54)55-26-28-18-30-14-15-45-41(30)46-22-28)23-32(33)19-36(37)40-21-38(39-9-5-6-16-49(39)40)42(52)47(2)34-10-12-35(51)13-11-34/h3-4,7-8,10-15,18-22,27,51H,5-6,9,16-17,23-26H2,1-2H3,(H,45,46)/t27-/m1/s1
InChIKeyKWHYKHONOMNTGT-HHHXNRCGSA-N
MW734.86 g/mol
LogP7.59
Rot. Bonds6

About 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate

1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 121453502) has the molecular formula C44H42N6O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID121453502
Molecular FormulaC44H42N6O5
Molecular Weight734.86 g/mol
Exact Mass734.32
IUPAC Name1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate
SMILESC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)OCc1cnc3[nH]ccc3c1)C2
InChIInChI=1S/C44H42N6O5/c1-27-17-29-7-3-4-8-31(29)25-50(27)43(53)37-20-33-24-48(44(54)55-26-28-18-30-14-15-45-41(30)46-22-28)23-32(33)19-36(37)40-21-38(39-9-5-6-16-49(39)40)42(52)47(2)34-10-12-35(51)13-11-34/h3-4,7-8,10-15,18-22,27,51H,5-6,9,16-17,23-26H2,1-2H3,(H,45,46)/t27-/m1/s1
InChIKeyKWHYKHONOMNTGT-HHHXNRCGSA-N
XLogP7.59
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate (CID 121453502) is 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CN(C(=O)OCc1cnc3[nH]ccc3c1)C2.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is KWHYKHONOMNTGT-HHHXNRCGSA-N. The full InChI is InChI=1S/C44H42N6O5/c1-27-17-29-7-3-4-8-31(29)25-50(27)43(53)37-20-33-24-48(44(54)55-26-28-18-30-14-15-45-41(30)46-22-28)23-32(33)19-36(37)40-21-38(39-9-5-6-16-49(39)40)42(52)47(2)34-10-12-35(51)13-11-34/h3-4,7-8,10-15,18-22,27,51H,5-6,9,16-17,23-26H2,1-2H3,(H,45,46)/t27-/m1/s1.
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate?
1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 734.86 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-5-ylmethyl 5-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 121453502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).