N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

C46H41N11O3 — CID 163249332

IUPACN-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN(Cc4cccc(-n5ccnc5)c4)Cc4ccc5c(cnn5C)c4)cc3)n2)cc1OC
InChIInChI=1S/C46H41N11O3/c1-54-42-16-13-33(21-35(42)27-49-54)29-55(28-32-7-6-9-38(22-32)56-20-18-47-30-56)19-17-31-11-14-37(15-12-31)57-52-45(51-53-57)39-24-43(59-2)44(60-3)25-41(39)50-46(58)36-23-34-8-4-5-10-40(34)48-26-36/h4-16,18,20-27,30H,17,19,28-29H2,1-3H3,(H,50,58)
InChIKeySTKOPZCOQRHUEN-UHFFFAOYSA-N
MW795.91 g/mol
LogP7.46
Rot. Bonds14

About N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide

N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (PubChem CID 163249332) has the molecular formula C46H41N11O3 and a molecular weight of 795.91 g/mol. Its IUPAC name is N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
PubChem CID163249332
Molecular FormulaC46H41N11O3
Molecular Weight795.91 g/mol
Exact Mass795.34
IUPAC NameN-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN(Cc4cccc(-n5ccnc5)c4)Cc4ccc5c(cnn5C)c4)cc3)n2)cc1OC
InChIInChI=1S/C46H41N11O3/c1-54-42-16-13-33(21-35(42)27-49-54)29-55(28-32-7-6-9-38(22-32)56-20-18-47-30-56)19-17-31-11-14-37(15-12-31)57-52-45(51-53-57)39-24-43(59-2)44(60-3)25-41(39)50-46(58)36-23-34-8-4-5-10-40(34)48-26-36/h4-16,18,20-27,30H,17,19,28-29H2,1-3H3,(H,50,58)
InChIKeySTKOPZCOQRHUEN-UHFFFAOYSA-N
XLogP7.46
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide (CID 163249332) is N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is COc1cc(NC(=O)c2cnc3ccccc3c2)c(-c2nnn(-c3ccc(CCN(Cc4cccc(-n5ccnc5)c4)Cc4ccc5c(cnn5C)c4)cc3)n2)cc1OC.
What is the InChIKey of N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
The InChIKey is STKOPZCOQRHUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N11O3/c1-54-42-16-13-33(21-35(42)27-49-54)29-55(28-32-7-6-9-38(22-32)56-20-18-47-30-56)19-17-31-11-14-37(15-12-31)57-52-45(51-53-57)39-24-43(59-2)44(60-3)25-41(39)50-46(58)36-23-34-8-4-5-10-40(34)48-26-36/h4-16,18,20-27,30H,17,19,28-29H2,1-3H3,(H,50,58).
What are the key properties of N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide?
N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide has a molecular weight of 795.91 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 163249332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).