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

C32H43Cl2N3O4 — CID 66795200

IUPAC13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCO)CCN1CCCCC1
InChIInChI=1S/C32H41N3O4.2ClH/c36-20-18-34(17-16-33-14-5-2-6-15-33)27-11-7-10-26-30-29(23-8-3-1-4-9-23)25-13-12-24(32(37)38)22-28(25)35(30)19-21-39-31(26)27;;/h7,10-13,22-23,36H,1-6,8-9,14-21H2,(H,37,38);2*1H
InChIKeyVERSOBDAQRDRBZ-UHFFFAOYSA-N
MW604.62 g/mol
LogP6.57
Rot. Bonds8

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

13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride (PubChem CID 66795200) has the molecular formula C32H43Cl2N3O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
PubChem CID66795200
Molecular FormulaC32H43Cl2N3O4
Molecular Weight604.62 g/mol
Exact Mass603.26
IUPAC Name13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCO)CCN1CCCCC1
InChIInChI=1S/C32H41N3O4.2ClH/c36-20-18-34(17-16-33-14-5-2-6-15-33)27-11-7-10-26-30-29(23-8-3-1-4-9-23)25-13-12-24(32(37)38)22-28(25)35(30)19-21-39-31(26)27;;/h7,10-13,22-23,36H,1-6,8-9,14-21H2,(H,37,38);2*1H
InChIKeyVERSOBDAQRDRBZ-UHFFFAOYSA-N
XLogP6.57
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[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
4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152619
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-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
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
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
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
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

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The IUPAC name of 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) is 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride.
What is the SMILES notation for 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The canonical SMILES for 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1c-3cccc1N(CCO)CCN1CCCCC1.
What is the InChIKey of 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
The InChIKey is VERSOBDAQRDRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4.2ClH/c36-20-18-34(17-16-33-14-5-2-6-15-33)27-11-7-10-26-30-29(23-8-3-1-4-9-23)25-13-12-24(32(37)38)22-28(25)35(30)19-21-39-31(26)27;;/h7,10-13,22-23,36H,1-6,8-9,14-21H2,(H,37,38);2*1H.
What are the key properties of 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride?
13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride has a molecular weight of 604.62 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride is sourced from PubChem (CID 66795200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).