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

C129H123N18O19P — CID 121407435

IUPACtris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate
SMILESCc1c(C(=O)N(c2ccc(OP(=O)(Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C129H123N18O19P/c1-79-103(58-112(136(79)7)106-61-115-118(161-76-158-115)64-109(106)124(148)142-70-88-19-13-10-16-82(88)52-97(142)73-139-40-46-155-47-41-139)127(151)145(94-55-85-34-37-133(4)121(85)130-67-94)91-22-28-100(29-23-91)164-167(154,165-101-30-24-92(25-31-101)146(95-56-86-35-38-134(5)122(86)131-68-95)128(152)104-59-113(137(8)80(104)2)107-62-116-119(162-77-159-116)65-110(107)125(149)143-71-89-20-14-11-17-83(89)53-98(143)74-140-42-48-156-49-43-140)166-102-32-26-93(27-33-102)147(96-57-87-36-39-135(6)123(87)132-69-96)129(153)105-60-114(138(9)81(105)3)108-63-117-120(163-78-160-117)66-111(108)126(150)144-72-90-21-15-12-18-84(90)54-99(144)75-141-44-50-157-51-45-141/h10-39,55-69,97-99H,40-54,70-78H2,1-9H3/t97-,98-,99-/m0/s1
InChIKeyKXLPWHTXDJLRBQ-KZTXFXHPSA-N
MW2260.48 g/mol
LogP19.75
Rot. Bonds27

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

tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate (PubChem CID 121407435) has the molecular formula C129H123N18O19P and a molecular weight of 2260.48 g/mol. Its IUPAC name is tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate.

Molecular Properties

Compound Nametris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate
PubChem CID121407435
Molecular FormulaC129H123N18O19P
Molecular Weight2260.48 g/mol
Exact Mass2258.89
IUPAC Nametris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate
SMILESCc1c(C(=O)N(c2ccc(OP(=O)(Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C
InChIInChI=1S/C129H123N18O19P/c1-79-103(58-112(136(79)7)106-61-115-118(161-76-158-115)64-109(106)124(148)142-70-88-19-13-10-16-82(88)52-97(142)73-139-40-46-155-47-41-139)127(151)145(94-55-85-34-37-133(4)121(85)130-67-94)91-22-28-100(29-23-91)164-167(154,165-101-30-24-92(25-31-101)146(95-56-86-35-38-134(5)122(86)131-68-95)128(152)104-59-113(137(8)80(104)2)107-62-116-119(162-77-159-116)65-110(107)125(149)143-71-89-20-14-11-17-83(89)53-98(143)74-140-42-48-156-49-43-140)166-102-32-26-93(27-33-102)147(96-57-87-36-39-135(6)123(87)132-69-96)129(153)105-60-114(138(9)81(105)3)108-63-117-120(163-78-160-117)66-111(108)126(150)144-72-90-21-15-12-18-84(90)54-99(144)75-141-44-50-157-51-45-141/h10-39,55-69,97-99H,40-54,70-78H2,1-9H3/t97-,98-,99-/m0/s1
InChIKeyKXLPWHTXDJLRBQ-KZTXFXHPSA-N
XLogP19.75
TPSA327.66 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.48
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate?
The IUPAC name of tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate (CID 121407435) is tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate.
What is the SMILES notation for tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate?
The canonical SMILES for tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate is Cc1c(C(=O)N(c2ccc(OP(=O)(Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)Oc3ccc(N(C(=O)c4cc(-c5cc6c(cc5C(=O)N5Cc7ccccc7C[C@H]5CN5CCOCC5)OCO6)n(C)c4C)c4cnc5c(ccn5C)c4)cc3)cc2)c2cnc3c(ccn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n1C.
What is the InChIKey of tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate?
The InChIKey is KXLPWHTXDJLRBQ-KZTXFXHPSA-N. The full InChI is InChI=1S/C129H123N18O19P/c1-79-103(58-112(136(79)7)106-61-115-118(161-76-158-115)64-109(106)124(148)142-70-88-19-13-10-16-82(88)52-97(142)73-139-40-46-155-47-41-139)127(151)145(94-55-85-34-37-133(4)121(85)130-67-94)91-22-28-100(29-23-91)164-167(154,165-101-30-24-92(25-31-101)146(95-56-86-35-38-134(5)122(86)131-68-95)128(152)104-59-113(137(8)80(104)2)107-62-116-119(162-77-159-116)65-110(107)125(149)143-71-89-20-14-11-17-83(89)53-98(143)74-140-42-48-156-49-43-140)166-102-32-26-93(27-33-102)147(96-57-87-36-39-135(6)123(87)132-69-96)129(153)105-60-114(138(9)81(105)3)108-63-117-120(163-78-160-117)66-111(108)126(150)144-72-90-21-15-12-18-84(90)54-99(144)75-141-44-50-157-51-45-141/h10-39,55-69,97-99H,40-54,70-78H2,1-9H3/t97-,98-,99-/m0/s1.
What are the key properties of tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate?
tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate has a molecular weight of 2260.48 g/mol, XLogP of 19.75, 27 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[1,2-dimethyl-5-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]pyrrole-3-carbonyl]-(1-methylpyrrolo[2,3-b]pyridin-5-yl)amino]phenyl] phosphate is sourced from PubChem (CID 121407435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).