(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C50H51N7O6 — CID 121453246

IUPAC(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(-n4ccnc4)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1
InChIInChI=1S/C50H51N7O6/c1-52(38-9-13-41(58)14-10-38)48(59)45-29-47(56-19-5-4-8-46(45)56)43-27-35-17-20-54(50(61)63-42-15-11-39(12-16-42)55-21-18-51-33-55)30-37(35)28-44(43)49(60)57-31-36-7-3-2-6-34(36)26-40(57)32-53-22-24-62-25-23-53/h2-3,6-7,9-16,18,21,27-29,33,40,58H,4-5,8,17,19-20,22-26,30-32H2,1H3/t40-/m0/s1
InChIKeyBABFIKLRHPJCOG-FAIXQHPJSA-N
MW846.00 g/mol
LogP7.12
Rot. Bonds8

About (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453246) has the molecular formula C50H51N7O6 and a molecular weight of 846.00 g/mol. Its IUPAC name is (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121453246
Molecular FormulaC50H51N7O6
Molecular Weight846.00 g/mol
Exact Mass845.39
IUPAC Name(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(-n4ccnc4)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1
InChIInChI=1S/C50H51N7O6/c1-52(38-9-13-41(58)14-10-38)48(59)45-29-47(56-19-5-4-8-46(45)56)43-27-35-17-20-54(50(61)63-42-15-11-39(12-16-42)55-21-18-51-33-55)30-37(35)28-44(43)49(60)57-31-36-7-3-2-6-34(36)26-40(57)32-53-22-24-62-25-23-53/h2-3,6-7,9-16,18,21,27-29,33,40,58H,4-5,8,17,19-20,22-26,30-32H2,1H3/t40-/m0/s1
InChIKeyBABFIKLRHPJCOG-FAIXQHPJSA-N
XLogP7.12
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.00
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453246) is (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccc(-n4ccnc4)cc2)CC3)n2c1CCCC2)c1ccc(O)cc1.
What is the InChIKey of (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BABFIKLRHPJCOG-FAIXQHPJSA-N. The full InChI is InChI=1S/C50H51N7O6/c1-52(38-9-13-41(58)14-10-38)48(59)45-29-47(56-19-5-4-8-46(45)56)43-27-35-17-20-54(50(61)63-42-15-11-39(12-16-42)55-21-18-51-33-55)30-37(35)28-44(43)49(60)57-31-36-7-3-2-6-34(36)26-40(57)32-53-22-24-62-25-23-53/h2-3,6-7,9-16,18,21,27-29,33,40,58H,4-5,8,17,19-20,22-26,30-32H2,1H3/t40-/m0/s1.
What are the key properties of (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
(4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 846.00 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-ylphenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).