2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate

C23H23IN4O3 — CID 54072288

IUPAC2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
SMILESO=C(Nc1cccc2nccnc12)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C23H23IN4O3/c24-18-6-4-16(5-7-18)22(29)17-8-12-28(13-9-17)14-15-31-23(30)27-20-3-1-2-19-21(20)26-11-10-25-19/h1-7,10-11,17H,8-9,12-15H2,(H,27,30)
InChIKeyMHHDPNGUOIODEQ-UHFFFAOYSA-N
MW530.37 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate

2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate (PubChem CID 54072288) has the molecular formula C23H23IN4O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate.

Molecular Properties

Compound Name2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
PubChem CID54072288
Molecular FormulaC23H23IN4O3
Molecular Weight530.37 g/mol
Exact Mass530.08
IUPAC Name2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
SMILESO=C(Nc1cccc2nccnc12)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C23H23IN4O3/c24-18-6-4-16(5-7-18)22(29)17-8-12-28(13-9-17)14-15-31-23(30)27-20-3-1-2-19-21(20)26-11-10-25-19/h1-7,10-11,17H,8-9,12-15H2,(H,27,30)
InChIKeyMHHDPNGUOIODEQ-UHFFFAOYSA-N
XLogP4.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate?
The IUPAC name of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate (CID 54072288) is 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate.
What is the SMILES notation for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate?
The canonical SMILES for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate is O=C(Nc1cccc2nccnc12)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate?
The InChIKey is MHHDPNGUOIODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O3/c24-18-6-4-16(5-7-18)22(29)17-8-12-28(13-9-17)14-15-31-23(30)27-20-3-1-2-19-21(20)26-11-10-25-19/h1-7,10-11,17H,8-9,12-15H2,(H,27,30).
What are the key properties of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate?
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate has a molecular weight of 530.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate is sourced from PubChem (CID 54072288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).