5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide

C21H30BrN3O3 — CID 23628144

IUPAC5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNc1c(Br)cc(C(=O)NCC2CCN(CC3CCOC3)CC2)c2c1CCCO2
InChIInChI=1S/C21H30BrN3O3/c22-18-10-17(20-16(19(18)23)2-1-8-28-20)21(26)24-11-14-3-6-25(7-4-14)12-15-5-9-27-13-15/h10,14-15H,1-9,11-13,23H2,(H,24,26)
InChIKeyCHWVOKXJBDGOAP-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.83
Rot. Bonds5

About 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide

5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 23628144) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID23628144
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESNc1c(Br)cc(C(=O)NCC2CCN(CC3CCOC3)CC2)c2c1CCCO2
InChIInChI=1S/C21H30BrN3O3/c22-18-10-17(20-16(19(18)23)2-1-8-28-20)21(26)24-11-14-3-6-25(7-4-14)12-15-5-9-27-13-15/h10,14-15H,1-9,11-13,23H2,(H,24,26)
InChIKeyCHWVOKXJBDGOAP-UHFFFAOYSA-N
XLogP2.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 23628144) is 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is Nc1c(Br)cc(C(=O)NCC2CCN(CC3CCOC3)CC2)c2c1CCCO2.
What is the InChIKey of 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is CHWVOKXJBDGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c22-18-10-17(20-16(19(18)23)2-1-8-28-20)21(26)24-11-14-3-6-25(7-4-14)12-15-5-9-27-13-15/h10,14-15H,1-9,11-13,23H2,(H,24,26).
What are the key properties of 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide?
5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-bromo-N-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 23628144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).