4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

C55H58N12O4S2 — CID 145471427

IUPAC4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccccn1)S(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)C2CCCc3ccc(-c4ccc5c(n4)CN(S(=O)(=O)c4ccc(CN(Cc6ncc[nH]6)C6CCCc7cccnc76)cc4)CC5)nc32)cc1
InChIInChI=1S/C55H58N12O4S2/c1-64(35-44-10-2-3-26-56-44)72(68,69)45-19-13-39(14-20-45)34-66(38-53-59-30-31-60-53)51-12-5-8-43-18-24-48(63-55(43)51)47-23-17-41-25-32-67(36-49(41)62-47)73(70,71)46-21-15-40(16-22-46)33-65(37-52-57-28-29-58-52)50-11-4-7-42-9-6-27-61-54(42)50/h2-3,6,9-10,13-24,26-31,50-51H,4-5,7-8,11-12,25,32-38H2,1H3,(H,57,58)(H,59,60)
InChIKeyMGTFYAMPAHRCDS-UHFFFAOYSA-N
MW1015.28 g/mol
LogP8.11
Rot. Bonds17

About 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 145471427) has the molecular formula C55H58N12O4S2 and a molecular weight of 1015.28 g/mol. Its IUPAC name is 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID145471427
Molecular FormulaC55H58N12O4S2
Molecular Weight1015.28 g/mol
Exact Mass1014.41
IUPAC Name4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccccn1)S(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)C2CCCc3ccc(-c4ccc5c(n4)CN(S(=O)(=O)c4ccc(CN(Cc6ncc[nH]6)C6CCCc7cccnc76)cc4)CC5)nc32)cc1
InChIInChI=1S/C55H58N12O4S2/c1-64(35-44-10-2-3-26-56-44)72(68,69)45-19-13-39(14-20-45)34-66(38-53-59-30-31-60-53)51-12-5-8-43-18-24-48(63-55(43)51)47-23-17-41-25-32-67(36-49(41)62-47)73(70,71)46-21-15-40(16-22-46)33-65(37-52-57-28-29-58-52)50-11-4-7-42-9-6-27-61-54(42)50/h2-3,6,9-10,13-24,26-31,50-51H,4-5,7-8,11-12,25,32-38H2,1H3,(H,57,58)(H,59,60)
InChIKeyMGTFYAMPAHRCDS-UHFFFAOYSA-N
XLogP8.11
TPSA190.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.28
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[(5-pyridin-2-yl-4-quinoxalin-6-yl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 25269613
4-[[5-(6-propyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzenesulfonamide
CID 25269947
4-[[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzenesulfonamide
CID 25269948
4-[2-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 25269949
4-[2-[5-(6-propan-2-yl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 25269950
4-[[5-(6-propan-2-yl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzenesulfonamide
CID 25269951
4-[2-[5-(6-butyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 25270283
4-[[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzenesulfonamide
CID 25270632
4-[[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzenesulfonamide
CID 25270633
4-[2-(5-pyridin-2-yl-4-quinoxalin-6-yl-1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 25270967
4-[2-[5-(6-ethyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 25270968
4-[2-[5-(6-propyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]ethyl]benzenesulfonamide
CID 25270969

Frequently Asked Questions

What is the IUPAC name of 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 145471427) is 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is CN(Cc1ccccn1)S(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)C2CCCc3ccc(-c4ccc5c(n4)CN(S(=O)(=O)c4ccc(CN(Cc6ncc[nH]6)C6CCCc7cccnc76)cc4)CC5)nc32)cc1.
What is the InChIKey of 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is MGTFYAMPAHRCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N12O4S2/c1-64(35-44-10-2-3-26-56-44)72(68,69)45-19-13-39(14-20-45)34-66(38-53-59-30-31-60-53)51-12-5-8-43-18-24-48(63-55(43)51)47-23-17-41-25-32-67(36-49(41)62-47)73(70,71)46-21-15-40(16-22-46)33-65(37-52-57-28-29-58-52)50-11-4-7-42-9-6-27-61-54(42)50/h2-3,6,9-10,13-24,26-31,50-51H,4-5,7-8,11-12,25,32-38H2,1H3,(H,57,58)(H,59,60).
What are the key properties of 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 1015.28 g/mol, XLogP of 8.11, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-imidazol-2-ylmethyl-[2-[7-[4-[[1H-imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 145471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).