methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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

C50H58N12O4 — CID 123140469

IUPACmethyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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
SMILESCCN(CC)CCN(CC)c1nc(Cc2cccc(CN(C)CC(C)CNc3nc(Cc4ccccc4)nc4[nH]c5cc(C(=O)OC)cnc5c34)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12
InChIInChI=1S/C50H58N12O4/c1-8-61(9-2)19-20-62(10-3)48-42-44-38(25-36(28-52-44)50(64)66-7)55-47(42)58-40(59-48)23-33-17-14-18-34(21-33)30-60(5)29-31(4)26-53-45-41-43-37(24-35(27-51-43)49(63)65-6)54-46(41)57-39(56-45)22-32-15-12-11-13-16-32/h11-18,21,24-25,27-28,31H,8-10,19-20,22-23,26,29-30H2,1-7H3,(H,55,58,59)(H2,53,54,56,57)
InChIKeyAAIFNRHJOYCRTA-UHFFFAOYSA-N
MW891.09 g/mol
LogP7.43
Rot. Bonds20

About methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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 123140469) has the molecular formula C50H58N12O4 and a molecular weight of 891.09 g/mol. Its IUPAC name is methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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 CID123140469
Molecular FormulaC50H58N12O4
Molecular Weight891.09 g/mol
Exact Mass890.47
IUPAC Namemethyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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
SMILESCCN(CC)CCN(CC)c1nc(Cc2cccc(CN(C)CC(C)CNc3nc(Cc4ccccc4)nc4[nH]c5cc(C(=O)OC)cnc5c34)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12
InChIInChI=1S/C50H58N12O4/c1-8-61(9-2)19-20-62(10-3)48-42-44-38(25-36(28-52-44)50(64)66-7)55-47(42)58-40(59-48)23-33-17-14-18-34(21-33)30-60(5)29-31(4)26-53-45-41-43-37(24-35(27-51-43)49(63)65-6)54-46(41)57-39(56-45)22-32-15-12-11-13-16-32/h11-18,21,24-25,27-28,31H,8-10,19-20,22-23,26,29-30H2,1-7H3,(H,55,58,59)(H2,53,54,56,57)
InChIKeyAAIFNRHJOYCRTA-UHFFFAOYSA-N
XLogP7.43
TPSA183.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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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Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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 123140469) is methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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 CCN(CC)CCN(CC)c1nc(Cc2cccc(CN(C)CC(C)CNc3nc(Cc4ccccc4)nc4[nH]c5cc(C(=O)OC)cnc5c34)c2)nc2[nH]c3cc(C(=O)OC)cnc3c12.
What is the InChIKey of methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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 AAIFNRHJOYCRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N12O4/c1-8-61(9-2)19-20-62(10-3)48-42-44-38(25-36(28-52-44)50(64)66-7)55-47(42)58-40(59-48)23-33-17-14-18-34(21-33)30-60(5)29-31(4)26-53-45-41-43-37(24-35(27-51-43)49(63)65-6)54-46(41)57-39(56-45)22-32-15-12-11-13-16-32/h11-18,21,24-25,27-28,31H,8-10,19-20,22-23,26,29-30H2,1-7H3,(H,55,58,59)(H2,53,54,56,57).
What are the key properties of methyl 11-benzyl-13-[[3-[[3-[[13-[2-(diethylamino)ethyl-ethylamino]-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-[2-(diethylamino)ethyl-ethylamino]-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 891.09 g/mol, XLogP of 7.43, 20 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-[2-(diethylamino)ethyl-ethylamino]-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 123140469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).