8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide

C34H47N7O5 — CID 155564436

IUPAC8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C34H47N7O5/c1-45-29-22-27-28(23-30(29)46-2)36-34(37-33(27)35-26-14-16-39(17-15-26)24-25-10-6-5-7-11-25)41-20-18-40(19-21-41)32(43)13-9-4-3-8-12-31(42)38-44/h5-7,10-11,22-23,26,44H,3-4,8-9,12-21,24H2,1-2H3,(H,38,42)(H,35,36,37)
InChIKeyXASNFRYFNJAIQT-UHFFFAOYSA-N
MW633.79 g/mol
LogP4.22
Rot. Bonds14

About 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide

8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide (PubChem CID 155564436) has the molecular formula C34H47N7O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide.

Molecular Properties

Compound Name8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
PubChem CID155564436
Molecular FormulaC34H47N7O5
Molecular Weight633.79 g/mol
Exact Mass633.36
IUPAC Name8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
SMILESCOc1cc2nc(N3CCN(C(=O)CCCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C34H47N7O5/c1-45-29-22-27-28(23-30(29)46-2)36-34(37-33(27)35-26-14-16-39(17-15-26)24-25-10-6-5-7-11-25)41-20-18-40(19-21-41)32(43)13-9-4-3-8-12-31(42)38-44/h5-7,10-11,22-23,26,44H,3-4,8-9,12-21,24H2,1-2H3,(H,38,42)(H,35,36,37)
InChIKeyXASNFRYFNJAIQT-UHFFFAOYSA-N
XLogP4.22
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 54.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
CID 44561029
4-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-7-ol
CID 137028680
N-hydroxy-7-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-(piperidin-4-ylamino)quinazolin-7-yl]oxyheptanamide
CID 145433704
N-(1-benzylpiperidin-3-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine
CID 71738605
N-(1-benzylpiperidin-4-yl)-7-methoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-amine
CID 155533577
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859
[4-[4-[(1-benzylpiperidin-4-yl)amino]quinazolin-2-yl]piperazin-1-yl]-phenylmethanone
CID 71571140
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
N-cyclopropyl-2-(4-ethylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 139592905
4-[(1-benzylpiperidin-4-yl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-7-ol
CID 145433688

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The IUPAC name of 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide (CID 155564436) is 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide.
What is the SMILES notation for 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The canonical SMILES for 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide is COc1cc2nc(N3CCN(C(=O)CCCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
The InChIKey is XASNFRYFNJAIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N7O5/c1-45-29-22-27-28(23-30(29)46-2)36-34(37-33(27)35-26-14-16-39(17-15-26)24-25-10-6-5-7-11-25)41-20-18-40(19-21-41)32(43)13-9-4-3-8-12-31(42)38-44/h5-7,10-11,22-23,26,44H,3-4,8-9,12-21,24H2,1-2H3,(H,38,42)(H,35,36,37).
What are the key properties of 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide?
8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide has a molecular weight of 633.79 g/mol, XLogP of 4.22, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide is sourced from PubChem (CID 155564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).