methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

C49H54N12O4 — CID 123156215

IUPACmethyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC(C)CN(C)Cc3cccc(Cc4nc(N5CCC(N(C)C)CC5)c5c(n4)[nH]c4cc(C(=O)OC)cnc45)c3)c12
InChIInChI=1S/C49H54N12O4/c1-29(24-52-44-40-42-36(22-33(25-50-42)48(62)64-5)53-45(40)56-38(55-44)20-30-11-8-7-9-12-30)27-60(4)28-32-14-10-13-31(19-32)21-39-57-46-41(43-37(54-46)23-34(26-51-43)49(63)65-6)47(58-39)61-17-15-35(16-18-61)59(2)3/h7-14,19,22-23,25-26,29,35H,15-18,20-21,24,27-28H2,1-6H3,(H,54,57,58)(H2,52,53,55,56)
InChIKeyNCPSAUQWNNNOPJ-UHFFFAOYSA-N
MW875.05 g/mol
LogP6.79
Rot. Bonds15

About methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate

methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (PubChem CID 123156215) has the molecular formula C49H54N12O4 and a molecular weight of 875.05 g/mol. Its IUPAC name is methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
PubChem CID123156215
Molecular FormulaC49H54N12O4
Molecular Weight875.05 g/mol
Exact Mass874.44
IUPAC Namemethyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC(C)CN(C)Cc3cccc(Cc4nc(N5CCC(N(C)C)CC5)c5c(n4)[nH]c4cc(C(=O)OC)cnc45)c3)c12
InChIInChI=1S/C49H54N12O4/c1-29(24-52-44-40-42-36(22-33(25-50-42)48(62)64-5)53-45(40)56-38(55-44)20-30-11-8-7-9-12-30)27-60(4)28-32-14-10-13-31(19-32)21-39-57-46-41(43-37(54-46)23-34(26-51-43)49(63)65-6)47(58-39)61-17-15-35(16-18-61)59(2)3/h7-14,19,22-23,25-26,29,35H,15-18,20-21,24,27-28H2,1-6H3,(H,54,57,58)(H2,52,53,55,56)
InChIKeyNCPSAUQWNNNOPJ-UHFFFAOYSA-N
XLogP6.79
TPSA183.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.05
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate with MolForge

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Related Compounds

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CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
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CID 162674356
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CID 71523321
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
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1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester
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US9725449, Example 348
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Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate (CID 123156215) is methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCC(C)CN(C)Cc3cccc(Cc4nc(N5CCC(N(C)C)CC5)c5c(n4)[nH]c4cc(C(=O)OC)cnc45)c3)c12.
What is the InChIKey of methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
The InChIKey is NCPSAUQWNNNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N12O4/c1-29(24-52-44-40-42-36(22-33(25-50-42)48(62)64-5)53-45(40)56-38(55-44)20-30-11-8-7-9-12-30)27-60(4)28-32-14-10-13-31(19-32)21-39-57-46-41(43-37(54-46)23-34(26-51-43)49(63)65-6)47(58-39)61-17-15-35(16-18-61)59(2)3/h7-14,19,22-23,25-26,29,35H,15-18,20-21,24,27-28H2,1-6H3,(H,54,57,58)(H2,52,53,55,56).
What are the key properties of methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate?
methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate has a molecular weight of 875.05 g/mol, XLogP of 6.79, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-13-[[3-[[3-[[13-[4-(dimethylamino)piperidin-1-yl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methyl]phenyl]methyl-methylamino]-2-methylpropyl]amino]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 123156215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).