2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

C28H35N3O4 — CID 58603135

IUPAC2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5c(c4)OCCCO5)C3)c2c1
InChIInChI=1S/C28H35N3O4/c1-33-22-6-7-25-24(15-22)23(9-10-30-25)26(32)19-31-11-2-4-21(18-31)17-29-16-20-5-8-27-28(14-20)35-13-3-12-34-27/h5-10,14-15,21,26,29,32H,2-4,11-13,16-19H2,1H3/t21-,26?/m0/s1
InChIKeyQZQQOAAUVHNNKS-GVNKFJBHSA-N
MW477.61 g/mol
LogP3.94
Rot. Bonds8

About 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol

2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (PubChem CID 58603135) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
PubChem CID58603135
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5c(c4)OCCCO5)C3)c2c1
InChIInChI=1S/C28H35N3O4/c1-33-22-6-7-25-24(15-22)23(9-10-30-25)26(32)19-31-11-2-4-21(18-31)17-29-16-20-5-8-27-28(14-20)35-13-3-12-34-27/h5-10,14-15,21,26,29,32H,2-4,11-13,16-19H2,1H3/t21-,26?/m0/s1
InChIKeyQZQQOAAUVHNNKS-GVNKFJBHSA-N
XLogP3.94
TPSA76.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol with MolForge

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Related Compounds

2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603132
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 24781737
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60870505
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
CID 44535638
2-[5-(hydroxymethyl)-1,4-diazocan-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 142884528
(5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-hydroxyethyl)-8-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775473
(5R,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-hydroxyethyl)-8-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775559
6-[[[1-[(2S)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3-methyl-1,3-benzoxazole-2-thione
CID 87801455

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol (CID 58603135) is 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is COc1ccc2nccc(C(O)CN3CCC[C@@H](CNCc4ccc5c(c4)OCCCO5)C3)c2c1.
What is the InChIKey of 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
The InChIKey is QZQQOAAUVHNNKS-GVNKFJBHSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-33-22-6-7-25-24(15-22)23(9-10-30-25)26(32)19-31-11-2-4-21(18-31)17-29-16-20-5-8-27-28(14-20)35-13-3-12-34-27/h5-10,14-15,21,26,29,32H,2-4,11-13,16-19H2,1H3/t21-,26?/m0/s1.
What are the key properties of 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol?
2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol has a molecular weight of 477.61 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 58603135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).