methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate

C33H41N3O6 — CID 23152817

IUPACmethyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCC(O)CC1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
InChIInChI=1S/C33H41N3O6/c1-40-24-9-11-26-29(19-24)42-17-16-36-28-18-22(8-10-25(28)30(31(26)36)21-6-4-3-5-7-21)32(38)34-27(33(39)41-2)20-35-14-12-23(37)13-15-35/h8-11,18-19,21,23,27,37H,3-7,12-17,20H2,1-2H3,(H,34,38)
InChIKeyAXYXPFIFYBYWFO-UHFFFAOYSA-N
MW575.71 g/mol
LogP4.49
Rot. Bonds7

About methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate (PubChem CID 23152817) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate
PubChem CID23152817
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Namemethyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate
SMILESCOC(=O)C(CN1CCC(O)CC1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
InChIInChI=1S/C33H41N3O6/c1-40-24-9-11-26-29(19-24)42-17-16-36-28-18-22(8-10-25(28)30(31(26)36)21-6-4-3-5-7-21)32(38)34-27(33(39)41-2)20-35-14-12-23(37)13-15-35/h8-11,18-19,21,23,27,37H,3-7,12-17,20H2,1-2H3,(H,34,38)
InChIKeyAXYXPFIFYBYWFO-UHFFFAOYSA-N
XLogP4.49
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate with MolForge

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Related Compounds

methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate;hydrochloride
CID 23152816
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 66795168
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate
CID 67315594
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 58826579
13-cyclohexyl-N-[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 66795411
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 66795294
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393
4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
CID 123695688
4-[[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]amino]benzoic acid
CID 23152312
13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 66795508
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
CID 66795179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate?
The IUPAC name of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate (CID 23152817) is methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate?
The canonical SMILES for methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate is COC(=O)C(CN1CCC(O)CC1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3.
What is the InChIKey of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate?
The InChIKey is AXYXPFIFYBYWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-40-24-9-11-26-29(19-24)42-17-16-36-28-18-22(8-10-25(28)30(31(26)36)21-6-4-3-5-7-21)32(38)34-27(33(39)41-2)20-35-14-12-23(37)13-15-35/h8-11,18-19,21,23,27,37H,3-7,12-17,20H2,1-2H3,(H,34,38).
What are the key properties of methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate?
methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate has a molecular weight of 575.71 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate is sourced from PubChem (CID 23152817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).