4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C37H43N3O3 — CID 23152619

IUPAC4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C37H43N3O3/c41-37(42)29-17-18-30-33(25-29)40-23-24-43-36-31(35(40)34(30)28-13-6-2-7-14-28)15-10-16-32(36)39(26-27-11-4-1-5-12-27)22-21-38-19-8-3-9-20-38/h1,4-5,10-12,15-18,25,28H,2-3,6-9,13-14,19-24,26H2,(H,41,42)
InChIKeyBGGCRPQBKIDLRV-UHFFFAOYSA-N
MW577.77 g/mol
LogP7.94
Rot. Bonds8

About 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 23152619) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID23152619
Molecular FormulaC37H43N3O3
Molecular Weight577.77 g/mol
Exact Mass577.33
IUPAC Name4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C37H43N3O3/c41-37(42)29-17-18-30-33(25-29)40-23-24-43-36-31(35(40)34(30)28-13-6-2-7-14-28)15-10-16-32(36)39(26-27-11-4-1-5-12-27)22-21-38-19-8-3-9-20-38/h1,4-5,10-12,15-18,25,28H,2-3,6-9,13-14,19-24,26H2,(H,41,42)
InChIKeyBGGCRPQBKIDLRV-UHFFFAOYSA-N
XLogP7.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid with MolForge

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Related Compounds

13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795200
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795728
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
19-cyclohexyl-8-(2-pyrrolidin-1-ylethylamino)-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 135016315
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 23152619) is 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCN1CCCCC1)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is BGGCRPQBKIDLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O3/c41-37(42)29-17-18-30-33(25-29)40-23-24-43-36-31(35(40)34(30)28-13-6-2-7-14-28)15-10-16-32(36)39(26-27-11-4-1-5-12-27)22-21-38-19-8-3-9-20-38/h1,4-5,10-12,15-18,25,28H,2-3,6-9,13-14,19-24,26H2,(H,41,42).
What are the key properties of 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 577.77 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 23152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).