2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

C36H34BrIN6O4 — CID 87377043

IUPAC2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESBrc1ncccc1OCc1ccccc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1)c1ccnc(I)c1
InChIInChI=1S/C24H24IN5O3.C12H10BrNO/c25-21-14-19(8-9-26-21)24(32)28-16-23(31)30-12-10-29(11-13-30)22-7-6-20(15-27-22)33-17-18-4-2-1-3-5-18;13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-9,14-15H,10-13,16-17H2,(H,28,32);1-8H,9H2
InChIKeyWVVHNUAOXBMNLU-UHFFFAOYSA-N
MW821.51 g/mol
LogP6.16
Rot. Bonds10

About 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 87377043) has the molecular formula C36H34BrIN6O4 and a molecular weight of 821.51 g/mol. Its IUPAC name is 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
PubChem CID87377043
Molecular FormulaC36H34BrIN6O4
Molecular Weight821.51 g/mol
Exact Mass820.09
IUPAC Name2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESBrc1ncccc1OCc1ccccc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1)c1ccnc(I)c1
InChIInChI=1S/C24H24IN5O3.C12H10BrNO/c25-21-14-19(8-9-26-21)24(32)28-16-23(31)30-12-10-29(11-13-30)22-7-6-20(15-27-22)33-17-18-4-2-1-3-5-18;13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-9,14-15H,10-13,16-17H2,(H,28,32);1-8H,9H2
InChIKeyWVVHNUAOXBMNLU-UHFFFAOYSA-N
XLogP6.16
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.51
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (CID 87377043) is 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is Brc1ncccc1OCc1ccccc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1)c1ccnc(I)c1.
What is the InChIKey of 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is WVVHNUAOXBMNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN5O3.C12H10BrNO/c25-21-14-19(8-9-26-21)24(32)28-16-23(31)30-12-10-29(11-13-30)22-7-6-20(15-27-22)33-17-18-4-2-1-3-5-18;13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-9,14-15H,10-13,16-17H2,(H,28,32);1-8H,9H2.
What are the key properties of 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 821.51 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylmethoxypyridine;2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 87377043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).