N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

C46H44N12O5 — CID 155061085

IUPACN-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCc1cc(N2C[C@@H](C)N[C@@H](C)C2)c2cc(C(=O)NCc3cnc4c(cc(C#N)c5nc6cc7c(cc6n54)OCO7)c3N3CCCN(C)CC3)c3nc4cc5c(cc4n3c2n1)OCO5
InChIInChI=1S/C46H44N12O5/c1-24-10-34(56-20-25(2)50-26(3)21-56)29-12-31(45-53-33-14-38-40(63-23-61-38)16-36(33)58(45)44(29)51-24)46(59)49-19-28-18-48-43-30(41(28)55-7-5-6-54(4)8-9-55)11-27(17-47)42-52-32-13-37-39(62-22-60-37)15-35(32)57(42)43/h10-16,18,25-26,50H,5-9,19-23H2,1-4H3,(H,49,59)/t25-,26+
InChIKeyMNNFYJVOJYDVMZ-WMPKNSHKSA-N
MW844.94 g/mol
LogP5.28
Rot. Bonds5

About N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (PubChem CID 155061085) has the molecular formula C46H44N12O5 and a molecular weight of 844.94 g/mol. Its IUPAC name is N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.

Molecular Properties

Compound NameN-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
PubChem CID155061085
Molecular FormulaC46H44N12O5
Molecular Weight844.94 g/mol
Exact Mass844.36
IUPAC NameN-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCc1cc(N2C[C@@H](C)N[C@@H](C)C2)c2cc(C(=O)NCc3cnc4c(cc(C#N)c5nc6cc7c(cc6n54)OCO7)c3N3CCCN(C)CC3)c3nc4cc5c(cc4n3c2n1)OCO5
InChIInChI=1S/C46H44N12O5/c1-24-10-34(56-20-25(2)50-26(3)21-56)29-12-31(45-53-33-14-38-40(63-23-61-38)16-36(33)58(45)44(29)51-24)46(59)49-19-28-18-48-43-30(41(28)55-7-5-6-54(4)8-9-55)11-27(17-47)42-52-32-13-37-39(62-22-60-37)15-35(32)57(42)43/h10-16,18,25-26,50H,5-9,19-23H2,1-4H3,(H,49,59)/t25-,26+
InChIKeyMNNFYJVOJYDVMZ-WMPKNSHKSA-N
XLogP5.28
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The IUPAC name of N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (CID 155061085) is N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.
What is the SMILES notation for N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The canonical SMILES for N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)c2cc(C(=O)NCc3cnc4c(cc(C#N)c5nc6cc7c(cc6n54)OCO7)c3N3CCCN(C)CC3)c3nc4cc5c(cc4n3c2n1)OCO5.
What is the InChIKey of N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The InChIKey is MNNFYJVOJYDVMZ-WMPKNSHKSA-N. The full InChI is InChI=1S/C46H44N12O5/c1-24-10-34(56-20-25(2)50-26(3)21-56)29-12-31(45-53-33-14-38-40(63-23-61-38)16-36(33)58(45)44(29)51-24)46(59)49-19-28-18-48-43-30(41(28)55-7-5-6-54(4)8-9-55)11-27(17-47)42-52-32-13-37-39(62-22-60-37)15-35(32)57(42)43/h10-16,18,25-26,50H,5-9,19-23H2,1-4H3,(H,49,59)/t25-,26+.
What are the key properties of N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide has a molecular weight of 844.94 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[13-cyano-16-(4-methyl-1,4-diazepan-1-yl)-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaen-17-yl]methyl]-16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-18-methyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is sourced from PubChem (CID 155061085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).