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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Related Compounds

5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455059
5-amino-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 138636282
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
CID 141247867
6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542906
CID 59510499
CID 59510499
4-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
5-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 19783274

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).