N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide

C70H57N11O9S — CID 139341282

IUPACN-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(CN(C)c3cccc(C(=O)Nc4ccc(-c5ccc6ccc(C(=O)Nc7ccccc7-c7cn8c(CN9CC[C@@H](O)C9)csc8n7)cc6c5)cc4-c4nc5ncccc5o4)c3)cc2-c2nc3ncccc3o2)cc(OC)c1OC
InChIInChI=1S/C70H57N11O9S/c1-79(35-40-16-22-55(52(28-40)68-77-63-58(89-68)14-8-25-71-63)75-67(85)47-33-60(86-2)62(88-4)61(34-47)87-3)48-11-7-10-44(31-48)65(83)74-56-23-21-43(32-53(56)69-78-64-59(90-69)15-9-26-72-64)42-19-17-41-18-20-45(30-46(41)29-42)66(84)73-54-13-6-5-12-51(54)57-38-81-49(39-91-70(81)76-57)36-80-27-24-50(82)37-80/h5-23,25-26,28-34,38-39,50,82H,24,27,35-37H2,1-4H3,(H,73,84)(H,74,83)(H,75,85)/t50-/m1/s1
InChIKeyGQOGQFSJKFZAQW-VCZQVZGSSA-N
MW1228.36 g/mol
LogP13.28
Rot. Bonds18

About N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide

N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 139341282) has the molecular formula C70H57N11O9S and a molecular weight of 1228.36 g/mol. Its IUPAC name is N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide
PubChem CID139341282
Molecular FormulaC70H57N11O9S
Molecular Weight1228.36 g/mol
Exact Mass1227.41
IUPAC NameN-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc(CN(C)c3cccc(C(=O)Nc4ccc(-c5ccc6ccc(C(=O)Nc7ccccc7-c7cn8c(CN9CC[C@@H](O)C9)csc8n7)cc6c5)cc4-c4nc5ncccc5o4)c3)cc2-c2nc3ncccc3o2)cc(OC)c1OC
InChIInChI=1S/C70H57N11O9S/c1-79(35-40-16-22-55(52(28-40)68-77-63-58(89-68)14-8-25-71-63)75-67(85)47-33-60(86-2)62(88-4)61(34-47)87-3)48-11-7-10-44(31-48)65(83)74-56-23-21-43(32-53(56)69-78-64-59(90-69)15-9-26-72-64)42-19-17-41-18-20-45(30-46(41)29-42)66(84)73-54-13-6-5-12-51(54)57-38-81-49(39-91-70(81)76-57)36-80-27-24-50(82)37-80/h5-23,25-26,28-34,38-39,50,82H,24,27,35-37H2,1-4H3,(H,73,84)(H,74,83)(H,75,85)/t50-/m1/s1
InChIKeyGQOGQFSJKFZAQW-VCZQVZGSSA-N
XLogP13.28
TPSA236.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.36
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide (CID 139341282) is N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide is COc1cc(C(=O)Nc2ccc(CN(C)c3cccc(C(=O)Nc4ccc(-c5ccc6ccc(C(=O)Nc7ccccc7-c7cn8c(CN9CC[C@@H](O)C9)csc8n7)cc6c5)cc4-c4nc5ncccc5o4)c3)cc2-c2nc3ncccc3o2)cc(OC)c1OC.
What is the InChIKey of N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide?
The InChIKey is GQOGQFSJKFZAQW-VCZQVZGSSA-N. The full InChI is InChI=1S/C70H57N11O9S/c1-79(35-40-16-22-55(52(28-40)68-77-63-58(89-68)14-8-25-71-63)75-67(85)47-33-60(86-2)62(88-4)61(34-47)87-3)48-11-7-10-44(31-48)65(83)74-56-23-21-43(32-53(56)69-78-64-59(90-69)15-9-26-72-64)42-19-17-41-18-20-45(30-46(41)29-42)66(84)73-54-13-6-5-12-51(54)57-38-81-49(39-91-70(81)76-57)36-80-27-24-50(82)37-80/h5-23,25-26,28-34,38-39,50,82H,24,27,35-37H2,1-4H3,(H,73,84)(H,74,83)(H,75,85)/t50-/m1/s1.
What are the key properties of N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide?
N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 1228.36 g/mol, XLogP of 13.28, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-7-[4-[[3-[methyl-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]methyl]amino]benzoyl]amino]-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 139341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).