N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C29H30BrN7O2 — CID 11215446

IUPACN-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIInChI=1S/C29H30BrN7O2/c1-18-13-19(14-21-16-31-35-27(18)21)15-25(24-7-4-8-26(30)32-24)34-28(38)36-11-9-22(10-12-36)37-17-20-5-2-3-6-23(20)33-29(37)39/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,35)(H,33,39)(H,34,38)
InChIKeyWMDGAMLPNNVJHK-UHFFFAOYSA-N
MW588.51 g/mol
LogP5.53
Rot. Bonds5

About N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11215446) has the molecular formula C29H30BrN7O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11215446
Molecular FormulaC29H30BrN7O2
Molecular Weight588.51 g/mol
Exact Mass587.16
IUPAC NameN-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
InChIInChI=1S/C29H30BrN7O2/c1-18-13-19(14-21-16-31-35-27(18)21)15-25(24-7-4-8-26(30)32-24)34-28(38)36-11-9-22(10-12-36)37-17-20-5-2-3-6-23(20)33-29(37)39/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,35)(H,33,39)(H,34,38)
InChIKeyWMDGAMLPNNVJHK-UHFFFAOYSA-N
XLogP5.53
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11215446) is N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12.
What is the InChIKey of N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is WMDGAMLPNNVJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN7O2/c1-18-13-19(14-21-16-31-35-27(18)21)15-25(24-7-4-8-26(30)32-24)34-28(38)36-11-9-22(10-12-36)37-17-20-5-2-3-6-23(20)33-29(37)39/h2-8,13-14,16,22,25H,9-12,15,17H2,1H3,(H,31,35)(H,33,39)(H,34,38).
What are the key properties of N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 588.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2-pyridinyl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11215446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).