N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

C36H45N7O5 — CID 155517555

IUPACN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
SMILESCOc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41)
InChIKeyWEPAKBVXIDUBTA-UHFFFAOYSA-N
MW655.80 g/mol
LogP6.25
Rot. Bonds16

About N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 155517555) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
PubChem CID155517555
Molecular FormulaC36H45N7O5
Molecular Weight655.80 g/mol
Exact Mass655.35
IUPAC NameN-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
SMILESCOc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41)
InChIKeyWEPAKBVXIDUBTA-UHFFFAOYSA-N
XLogP6.25
TPSA149.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide with MolForge

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Related Compounds

CID 2092
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CID 3157
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CID 2472
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CID 24756910
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CID 24864553
CID 24864553
CID 616267
CID 616267
CID 164089
CID 164089
CID 93514
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CID 25150857
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CID 46224516
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CID 6926621
CID 6926621

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 155517555) is N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is WEPAKBVXIDUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41).
What are the key properties of N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 655.80 g/mol, XLogP of 6.25, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 155517555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).