4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide

C24H35N5O2 — CID 88988526

IUPAC4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide
SMILESC=C/C=C\C1CN(CCN2CC(C(=O)NC(N)=O)=NC3=CC(C)=C(C)CC32)CCC1C
InChIInChI=1S/C24H35N5O2/c1-5-6-7-19-14-28(9-8-16(19)2)10-11-29-15-21(23(30)27-24(25)31)26-20-12-17(3)18(4)13-22(20)29/h5-7,12,16,19,22H,1,8-11,13-15H2,2-4H3,(H3,25,27,30,31)/b7-6-
InChIKeyTYECQOGODPUCKH-SREVYHEPSA-N
MW425.58 g/mol
LogP2.63
Rot. Bonds6

About 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide

4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide (PubChem CID 88988526) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide
PubChem CID88988526
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide
SMILESC=C/C=C\C1CN(CCN2CC(C(=O)NC(N)=O)=NC3=CC(C)=C(C)CC32)CCC1C
InChIInChI=1S/C24H35N5O2/c1-5-6-7-19-14-28(9-8-16(19)2)10-11-29-15-21(23(30)27-24(25)31)26-20-12-17(3)18(4)13-22(20)29/h5-7,12,16,19,22H,1,8-11,13-15H2,2-4H3,(H3,25,27,30,31)/b7-6-
InChIKeyTYECQOGODPUCKH-SREVYHEPSA-N
XLogP2.63
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide?
The IUPAC name of 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide (CID 88988526) is 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide.
What is the SMILES notation for 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide?
The canonical SMILES for 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide is C=C/C=C\C1CN(CCN2CC(C(=O)NC(N)=O)=NC3=CC(C)=C(C)CC32)CCC1C.
What is the InChIKey of 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide?
The InChIKey is TYECQOGODPUCKH-SREVYHEPSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-5-6-7-19-14-28(9-8-16(19)2)10-11-29-15-21(23(30)27-24(25)31)26-20-12-17(3)18(4)13-22(20)29/h5-7,12,16,19,22H,1,8-11,13-15H2,2-4H3,(H3,25,27,30,31)/b7-6-.
What are the key properties of 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide?
4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(1Z)-buta-1,3-dienyl]-4-methylpiperidin-1-yl]ethyl]-N-carbamoyl-6,7-dimethyl-4a,5-dihydro-3H-quinoxaline-2-carboxamide is sourced from PubChem (CID 88988526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).