tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate

C35H47N3O2 — CID 66801477

IUPACtert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3
InChIInChI=1S/C35H47N3O2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3
InChIKeyDHVATSNKZRVBCZ-UHFFFAOYSA-N
MW541.78 g/mol
LogP8.52
Rot. Bonds4

About tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate (PubChem CID 66801477) has the molecular formula C35H47N3O2 and a molecular weight of 541.78 g/mol. Its IUPAC name is tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate
PubChem CID66801477
Molecular FormulaC35H47N3O2
Molecular Weight541.78 g/mol
Exact Mass541.37
IUPAC Nametert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3
InChIInChI=1S/C35H47N3O2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3
InChIKeyDHVATSNKZRVBCZ-UHFFFAOYSA-N
XLogP8.52
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate (CID 66801477) is tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate is Cc1ccc2c(C3CCCCC3)c3n(c2c1)CCN(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1-3.
What is the InChIKey of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is DHVATSNKZRVBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O2/c1-25-14-15-28-31(24-25)38-23-22-36(19-16-26-17-20-37(21-18-26)34(39)40-35(2,3)4)30-13-9-8-12-29(30)33(38)32(28)27-10-6-5-7-11-27/h8-9,12-15,24,26-27H,5-7,10-11,16-23H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 541.78 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(13-cyclohexyl-10-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-5-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66801477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).