N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride

C33H41Cl3N4O3 — CID 66841545

IUPACN-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1
InChIInChI=1S/C33H39ClN4O3.2ClH/c34-26-7-3-11-31-32(26)23(21-41-31)20-40-30-10-4-8-27-25(30)18-28(36-27)33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-9-29(22)38;;/h3-4,7-8,10-11,18,21-22,24,29,36H,1-2,5-6,9,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1
InChIKeyNINORKPUKYQYCM-BVBKFZSLSA-N
MW648.08 g/mol
LogP7.45
Rot. Bonds7

About N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride

N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 66841545) has the molecular formula C33H41Cl3N4O3 and a molecular weight of 648.08 g/mol. Its IUPAC name is N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride
PubChem CID66841545
Molecular FormulaC33H41Cl3N4O3
Molecular Weight648.08 g/mol
Exact Mass646.22
IUPAC NameN-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1
InChIInChI=1S/C33H39ClN4O3.2ClH/c34-26-7-3-11-31-32(26)23(21-41-31)20-40-30-10-4-8-27-25(30)18-28(36-27)33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-9-29(22)38;;/h3-4,7-8,10-11,18,21-22,24,29,36H,1-2,5-6,9,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1
InChIKeyNINORKPUKYQYCM-BVBKFZSLSA-N
XLogP7.45
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.08
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[1-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;hydrochloride
CID 11273498
[4-[(7-fluoro-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]carbamate;dihydrochloride
CID 69031236
4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 70947640
N-[4-hydroxy-4-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]cyclohexyl]-4-[(4-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 143739233
1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-amine;N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-(4-ethoxyphenyl)-1H-indole-2-carboxamide
CID 172862131
4-[(5-chloro-1-benzofuran-3-yl)methoxy]-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11157314
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11227228
N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 11157522
4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11365284
1-[2-(4-aminopiperidin-1-yl)ethyl]piperidin-4-ol;4-(1-benzofuran-3-ylmethoxy)-N-[1-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 172723526
4-(1-benzofuran-3-ylmethoxy)-N-piperidin-1-yl-1H-indole-2-carboxamide
CID 66841302
N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 66841835

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride (CID 66841545) is N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1.
What is the InChIKey of N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is NINORKPUKYQYCM-BVBKFZSLSA-N. The full InChI is InChI=1S/C33H39ClN4O3.2ClH/c34-26-7-3-11-31-32(26)23(21-41-31)20-40-30-10-4-8-27-25(30)18-28(36-27)33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-9-29(22)38;;/h3-4,7-8,10-11,18,21-22,24,29,36H,1-2,5-6,9,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1.
What are the key properties of N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride?
N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 648.08 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]-4-[(4-chloro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 66841545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).