(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine

C63H66N8O6 — CID 155058966

IUPAC(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine
SMILESCc1ccc(OC(=O)N2CCc3cc(-c4cc(C(=O)N(c5ccc(O)cc5)c5cnc6c(ccn6C)c5)c5n4CCCC5)c(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)cc3C2)cc1.c1cc2n(c1)CCCC2
InChIInChI=1S/C55H55N7O6.C8H11N/c1-36-10-16-46(17-11-36)68-55(66)59-22-19-38-29-47(48(30-41(38)33-59)53(64)61-34-40-8-4-3-7-37(40)27-44(61)35-58-23-25-67-26-24-58)51-31-49(50-9-5-6-20-60(50)51)54(65)62(42-12-14-45(63)15-13-42)43-28-39-18-21-57(2)52(39)56-32-43;1-2-6-9-7-3-5-8(9)4-1/h3-4,7-8,10-18,21,28-32,44,63H,5-6,9,19-20,22-27,33-35H2,1-2H3;3,5,7H,1-2,4,6H2/t44-;/m0./s1
InChIKeyYQEDOPRCSWJZJL-OXRPNXAASA-N
MW1031.27 g/mol
LogP10.65
Rot. Bonds8

About (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine

(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine (PubChem CID 155058966) has the molecular formula C63H66N8O6 and a molecular weight of 1031.27 g/mol. Its IUPAC name is (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine.

Molecular Properties

Compound Name(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine
PubChem CID155058966
Molecular FormulaC63H66N8O6
Molecular Weight1031.27 g/mol
Exact Mass1030.51
IUPAC Name(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine
SMILESCc1ccc(OC(=O)N2CCc3cc(-c4cc(C(=O)N(c5ccc(O)cc5)c5cnc6c(ccn6C)c5)c5n4CCCC5)c(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)cc3C2)cc1.c1cc2n(c1)CCCC2
InChIInChI=1S/C55H55N7O6.C8H11N/c1-36-10-16-46(17-11-36)68-55(66)59-22-19-38-29-47(48(30-41(38)33-59)53(64)61-34-40-8-4-3-7-37(40)27-44(61)35-58-23-25-67-26-24-58)51-31-49(50-9-5-6-20-60(50)51)54(65)62(42-12-14-45(63)15-13-42)43-28-39-18-21-57(2)52(39)56-32-43;1-2-6-9-7-3-5-8(9)4-1/h3-4,7-8,10-18,21,28-32,44,63H,5-6,9,19-20,22-27,33-35H2,1-2H3;3,5,7H,1-2,4,6H2/t44-;/m0./s1
InChIKeyYQEDOPRCSWJZJL-OXRPNXAASA-N
XLogP10.65
TPSA130.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.27
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine?
The IUPAC name of (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine (CID 155058966) is (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine.
What is the SMILES notation for (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine?
The canonical SMILES for (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine is Cc1ccc(OC(=O)N2CCc3cc(-c4cc(C(=O)N(c5ccc(O)cc5)c5cnc6c(ccn6C)c5)c5n4CCCC5)c(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)cc3C2)cc1.c1cc2n(c1)CCCC2.
What is the InChIKey of (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine?
The InChIKey is YQEDOPRCSWJZJL-OXRPNXAASA-N. The full InChI is InChI=1S/C55H55N7O6.C8H11N/c1-36-10-16-46(17-11-36)68-55(66)59-22-19-38-29-47(48(30-41(38)33-59)53(64)61-34-40-8-4-3-7-37(40)27-44(61)35-58-23-25-67-26-24-58)51-31-49(50-9-5-6-20-60(50)51)54(65)62(42-12-14-45(63)15-13-42)43-28-39-18-21-57(2)52(39)56-32-43;1-2-6-9-7-3-5-8(9)4-1/h3-4,7-8,10-18,21,28-32,44,63H,5-6,9,19-20,22-27,33-35H2,1-2H3;3,5,7H,1-2,4,6H2/t44-;/m0./s1.
What are the key properties of (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine?
(4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine has a molecular weight of 1031.27 g/mol, XLogP of 10.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-[1-[(4-hydroxyphenyl)-(1-methylpyrrolo[2,3-b]pyridin-5-yl)carbamoyl]-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;5,6,7,8-tetrahydroindolizine is sourced from PubChem (CID 155058966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).