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

C31H39N3O3 — CID 23152820

IUPAC13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCN(CCN1CCCCC1)c1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H39N3O3/c1-32(17-18-33-15-6-3-7-16-33)26-12-8-11-25-29-28(22-9-4-2-5-10-22)24-14-13-23(31(35)36)21-27(24)34(29)19-20-37-30(25)26/h8,11-14,21-22H,2-7,9-10,15-20H2,1H3,(H,35,36)
InChIKeyXKZWVJNCYZCNPG-UHFFFAOYSA-N
MW501.67 g/mol
LogP6.37
Rot. Bonds6

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

13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 23152820) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID23152820
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCN(CCN1CCCCC1)c1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C31H39N3O3/c1-32(17-18-33-15-6-3-7-16-33)26-12-8-11-25-29-28(22-9-4-2-5-10-22)24-14-13-23(31(35)36)21-27(24)34(29)19-20-37-30(25)26/h8,11-14,21-22H,2-7,9-10,15-20H2,1H3,(H,35,36)
InChIKeyXKZWVJNCYZCNPG-UHFFFAOYSA-N
XLogP6.37
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152619
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-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
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
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
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
methyl (10R)-19-cyclohexyl-10-(methylamino)-6-(piperidin-1-ylmethyl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67344394
20-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,13-diazatetracyclo[11.7.0.02,7.014,19]icosa-1(20),2,4,6,14(19),15,17-heptaene-16-carboxylic acid
CID 11540112
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 23152820) is 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CN(CCN1CCCCC1)c1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is XKZWVJNCYZCNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-32(17-18-33-15-6-3-7-16-33)26-12-8-11-25-29-28(22-9-4-2-5-10-22)24-14-13-23(31(35)36)21-27(24)34(29)19-20-37-30(25)26/h8,11-14,21-22H,2-7,9-10,15-20H2,1H3,(H,35,36).
What are the key properties of 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 23152820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).