tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate

C135H129N18O19P — CID 121362747

IUPACtris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
SMILESCn1ccc2cc(N(C(=O)c3cn(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)c4c3CCCC4)c3ccc(OP(=O)(Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)cc3)cnc21
InChIInChI=1S/C135H129N18O19P/c1-139-43-40-88-61-97(70-136-127(88)139)151(133(157)112-79-148(115-25-13-10-22-106(112)115)118-67-124-121(164-82-167-124)64-109(118)130(154)145-73-91-19-7-4-16-85(91)58-100(145)76-142-46-52-161-53-47-142)94-28-34-103(35-29-94)170-173(160,171-104-36-30-95(31-37-104)152(98-62-89-41-44-140(2)128(89)137-71-98)134(158)113-80-149(116-26-14-11-23-107(113)116)119-68-125-122(165-83-168-125)65-110(119)131(155)146-74-92-20-8-5-17-86(92)59-101(146)77-143-48-54-162-55-49-143)172-105-38-32-96(33-39-105)153(99-63-90-42-45-141(3)129(90)138-72-99)135(159)114-81-150(117-27-15-12-24-108(114)117)120-69-126-123(166-84-169-126)66-111(120)132(156)147-75-93-21-9-6-18-87(93)60-102(147)78-144-50-56-163-57-51-144/h4-9,16-21,28-45,61-72,79-81,100-102H,10-15,22-27,46-60,73-78,82-84H2,1-3H3/t100-,101-,102-/m0/s1
InChIKeyGABWPZRPJVSJHS-XOQNJJQZSA-N
MW2338.60 g/mol
LogP20.82
Rot. Bonds27

About tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate

tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate (PubChem CID 121362747) has the molecular formula C135H129N18O19P and a molecular weight of 2338.60 g/mol. Its IUPAC name is tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
PubChem CID121362747
Molecular FormulaC135H129N18O19P
Molecular Weight2338.60 g/mol
Exact Mass2336.94
IUPAC Nametris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate
SMILESCn1ccc2cc(N(C(=O)c3cn(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)c4c3CCCC4)c3ccc(OP(=O)(Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)cc3)cnc21
InChIInChI=1S/C135H129N18O19P/c1-139-43-40-88-61-97(70-136-127(88)139)151(133(157)112-79-148(115-25-13-10-22-106(112)115)118-67-124-121(164-82-167-124)64-109(118)130(154)145-73-91-19-7-4-16-85(91)58-100(145)76-142-46-52-161-53-47-142)94-28-34-103(35-29-94)170-173(160,171-104-36-30-95(31-37-104)152(98-62-89-41-44-140(2)128(89)137-71-98)134(158)113-80-149(116-26-14-11-23-107(113)116)119-68-125-122(165-83-168-125)65-110(119)131(155)146-74-92-20-8-5-17-86(92)59-101(146)77-143-48-54-162-55-49-143)172-105-38-32-96(33-39-105)153(99-63-90-42-45-141(3)129(90)138-72-99)135(159)114-81-150(117-27-15-12-24-108(114)117)120-69-126-123(166-84-169-126)66-111(120)132(156)147-75-93-21-9-6-18-87(93)60-102(147)78-144-50-56-163-57-51-144/h4-9,16-21,28-45,61-72,79-81,100-102H,10-15,22-27,46-60,73-78,82-84H2,1-3H3/t100-,101-,102-/m0/s1
InChIKeyGABWPZRPJVSJHS-XOQNJJQZSA-N
XLogP20.82
TPSA327.66 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.60
LogP ≤ 520.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?
The IUPAC name of tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate (CID 121362747) is tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate.
What is the SMILES notation for tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?
The canonical SMILES for tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate is Cn1ccc2cc(N(C(=O)c3cn(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)c4c3CCCC4)c3ccc(OP(=O)(Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)Oc4ccc(N(C(=O)c5cn(-c6cc7c(cc6C(=O)N6Cc8ccccc8C[C@H]6CN6CCOCC6)OCO7)c6c5CCCC6)c5cnc6c(ccn6C)c5)cc4)cc3)cnc21.
What is the InChIKey of tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?
The InChIKey is GABWPZRPJVSJHS-XOQNJJQZSA-N. The full InChI is InChI=1S/C135H129N18O19P/c1-139-43-40-88-61-97(70-136-127(88)139)151(133(157)112-79-148(115-25-13-10-22-106(112)115)118-67-124-121(164-82-167-124)64-109(118)130(154)145-73-91-19-7-4-16-85(91)58-100(145)76-142-46-52-161-53-47-142)94-28-34-103(35-29-94)170-173(160,171-104-36-30-95(31-37-104)152(98-62-89-41-44-140(2)128(89)137-71-98)134(158)113-80-149(116-26-14-11-23-107(113)116)119-68-125-122(165-83-168-125)65-110(119)131(155)146-74-92-20-8-5-17-86(92)59-101(146)77-143-48-54-162-55-49-143)172-105-38-32-96(33-39-105)153(99-63-90-42-45-141(3)129(90)138-72-99)135(159)114-81-150(117-27-15-12-24-108(114)117)120-69-126-123(166-84-169-126)66-111(120)132(156)147-75-93-21-9-6-18-87(93)60-102(147)78-144-50-56-163-57-51-144/h4-9,16-21,28-45,61-72,79-81,100-102H,10-15,22-27,46-60,73-78,82-84H2,1-3H3/t100-,101-,102-/m0/s1.
What are the key properties of tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate?
tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate has a molecular weight of 2338.60 g/mol, XLogP of 20.82, 27 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-4,5,6,7-tetrahydroindole-3-carbonyl]amino]phenyl] phosphate is sourced from PubChem (CID 121362747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).