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

C25H35N3O3S — CID 58870153

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
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN
InChIInChI=1S/C25H35N3O3S/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)/t17?,21-,22-/m0/s1
InChIKeyHPUQZCPCFKFIHA-VNQANMTISA-N
MW457.64 g/mol
LogP3.62
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

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 (PubChem CID 58870153) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 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.

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
PubChem CID58870153
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
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
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN
InChIInChI=1S/C25H35N3O3S/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)/t17?,21-,22-/m0/s1
InChIKeyHPUQZCPCFKFIHA-VNQANMTISA-N
XLogP3.62
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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?
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 (CID 58870153) 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.
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?
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 is Cc1ccc2c(c1O)C[C@@H](C1CCN(CCC(C)NC(=O)c3cccs3)CC1)O[C@H]2CN.
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?
The InChIKey is HPUQZCPCFKFIHA-VNQANMTISA-N. The full InChI is InChI=1S/C25H35N3O3S/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)/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?
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 has a molecular weight of 457.64 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 58870153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).