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

C33H40Cl2N4O3 — CID 11273498

IUPACN-[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
SMILESCl.O=C(NC1CCN(C[C@@H]2CCCN3CCCCC23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1
InChIInChI=1S/C33H39ClN4O3.ClH/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);1H/t22-,29?;/m0./s1
InChIKeyXLCMQEJIUFDLDB-UVUWMHOKSA-N
MW611.61 g/mol
LogP7.03
Rot. Bonds7

About 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

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 (PubChem CID 11273498) has the molecular formula C33H40Cl2N4O3 and a molecular weight of 611.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID11273498
Molecular FormulaC33H40Cl2N4O3
Molecular Weight611.61 g/mol
Exact Mass610.25
IUPAC NameN-[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
SMILESCl.O=C(NC1CCN(C[C@@H]2CCCN3CCCCC23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1
InChIInChI=1S/C33H39ClN4O3.ClH/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);1H/t22-,29?;/m0./s1
InChIKeyXLCMQEJIUFDLDB-UVUWMHOKSA-N
XLogP7.03
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(NC1CCN(C[C@@H]2CCCN3CCCCC23)CC1)c1cc2c(OCc3coc4cccc(Cl)c34)cccc2[nH]1.
What is the InChIKey of 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?
The InChIKey is XLCMQEJIUFDLDB-UVUWMHOKSA-N. The full InChI is InChI=1S/C33H39ClN4O3.ClH/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);1H/t22-,29?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 611.61 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11273498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).