[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

C33H41Cl2FN4O4 — CID 69031236

IUPAC[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
SMILESCl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)Oc1cc2c(OCc3coc4c(F)cccc34)cccc2[nH]1
InChIInChI=1S/C33H39FN4O4.2ClH/c34-27-8-3-7-25-23(21-41-32(25)27)20-40-30-11-4-9-28-26(30)18-31(36-28)42-33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-10-29(22)38;;/h3-4,7-9,11,18,21-22,24,29,36H,1-2,5-6,10,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1
InChIKeyJXXUNUVJDBPBSS-BVBKFZSLSA-N
MW647.62 g/mol
LogP7.29
Rot. Bonds7

About [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

[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 (PubChem CID 69031236) has the molecular formula C33H41Cl2FN4O4 and a molecular weight of 647.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69031236
Molecular FormulaC33H41Cl2FN4O4
Molecular Weight647.62 g/mol
Exact Mass646.25
IUPAC Name[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
SMILESCl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)Oc1cc2c(OCc3coc4c(F)cccc34)cccc2[nH]1
InChIInChI=1S/C33H39FN4O4.2ClH/c34-27-8-3-7-25-23(21-41-32(25)27)20-40-30-11-4-9-28-26(30)18-31(36-28)42-33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-10-29(22)38;;/h3-4,7-9,11,18,21-22,24,29,36H,1-2,5-6,10,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1
InChIKeyJXXUNUVJDBPBSS-BVBKFZSLSA-N
XLogP7.29
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

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
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-(furan-3-ylmethoxy)-1H-indol-2-yl] N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 69032117
[4-[(5,6-dimethyl-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]carbamate
CID 69028140
[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
CID 69028939
(4-propan-2-yloxy-1H-indol-2-yl) N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
CID 69030839
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-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 67361931
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
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-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11365284
4-(1-benzofuran-3-ylmethoxy)-N-piperidin-1-yl-1H-indole-2-carboxamide
CID 66841302

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cl.Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCC[C@H]23)CC1)Oc1cc2c(OCc3coc4c(F)cccc34)cccc2[nH]1.
What is the InChIKey of [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?
The InChIKey is JXXUNUVJDBPBSS-BVBKFZSLSA-N. The full InChI is InChI=1S/C33H39FN4O4.2ClH/c34-27-8-3-7-25-23(21-41-32(25)27)20-40-30-11-4-9-28-26(30)18-31(36-28)42-33(39)35-24-12-16-37(17-13-24)19-22-6-5-15-38-14-2-1-10-29(22)38;;/h3-4,7-9,11,18,21-22,24,29,36H,1-2,5-6,10,12-17,19-20H2,(H,35,39);2*1H/t22-,29+;;/m0../s1.
What are the key properties of [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?
[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 has a molecular weight of 647.62 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69031236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).