N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride

C25H37Cl2N3O3S — CID 67089967

IUPACN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C25H35N3O3S.2ClH/c1-16-5-6-19-20(24(16)29)14-21(31-22(19)15-26)18-8-11-28(12-9-18)10-7-17(2)27-25(30)23-4-3-13-32-23;;/h3-6,13,17-18,21-22,29H,7-12,14-15,26H2,1-2H3,(H,27,30);2*1H/t17?,21-,22-;;/m0../s1
InChIKeyQVEJACPFZGLJBH-CTUDHVKESA-N
MW530.56 g/mol
LogP4.47
Rot. Bonds7

About N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride

N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride (PubChem CID 67089967) has the molecular formula C25H37Cl2N3O3S and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride
PubChem CID67089967
Molecular FormulaC25H37Cl2N3O3S
Molecular Weight530.56 g/mol
Exact Mass529.19
IUPAC NameN-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C25H35N3O3S.2ClH/c1-16-5-6-19-20(24(16)29)14-21(31-22(19)15-26)18-8-11-28(12-9-18)10-7-17(2)27-25(30)23-4-3-13-32-23;;/h3-6,13,17-18,21-22,29H,7-12,14-15,26H2,1-2H3,(H,27,30);2*1H/t17?,21-,22-;;/m0../s1
InChIKeyQVEJACPFZGLJBH-CTUDHVKESA-N
XLogP4.47
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride (CID 67089967) is N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN.Cl.Cl.
What is the InChIKey of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride?
The InChIKey is QVEJACPFZGLJBH-CTUDHVKESA-N. The full InChI is InChI=1S/C25H35N3O3S.2ClH/c1-16-5-6-19-20(24(16)29)14-21(31-22(19)15-26)18-8-11-28(12-9-18)10-7-17(2)27-25(30)23-4-3-13-32-23;;/h3-6,13,17-18,21-22,29H,7-12,14-15,26H2,1-2H3,(H,27,30);2*1H/t17?,21-,22-;;/m0../s1.
What are the key properties of N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride?
N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride has a molecular weight of 530.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R,3S)-1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]thiophene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67089967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).