tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate

C28H38ClN5O4 — CID 66744731

IUPACtert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCCC(=O)Nc3ccccc3-c3nc2[nH]c3Cl)CC1
InChIInChI=1S/C28H38ClN5O4/c1-28(2,3)38-27(37)30-16-17-12-14-18(15-13-17)26(36)32-21-10-6-7-11-22(35)31-20-9-5-4-8-19(20)23-24(29)34-25(21)33-23/h4-5,8-9,17-18,21H,6-7,10-16H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)
InChIKeyDCRYFJCWDDVNFV-UHFFFAOYSA-N
MW544.10 g/mol
LogP5.73
Rot. Bonds4

About tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 66744731) has the molecular formula C28H38ClN5O4 and a molecular weight of 544.10 g/mol. Its IUPAC name is tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID66744731
Molecular FormulaC28H38ClN5O4
Molecular Weight544.10 g/mol
Exact Mass543.26
IUPAC Nametert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCCC(=O)Nc3ccccc3-c3nc2[nH]c3Cl)CC1
InChIInChI=1S/C28H38ClN5O4/c1-28(2,3)38-27(37)30-16-17-12-14-18(15-13-17)26(36)32-21-10-6-7-11-22(35)31-20-9-5-4-8-19(20)23-24(29)34-25(21)33-23/h4-5,8-9,17-18,21H,6-7,10-16H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)
InChIKeyDCRYFJCWDDVNFV-UHFFFAOYSA-N
XLogP5.73
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate (CID 66744731) is tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCCC(=O)Nc3ccccc3-c3nc2[nH]c3Cl)CC1.
What is the InChIKey of tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is DCRYFJCWDDVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O4/c1-28(2,3)38-27(37)30-16-17-12-14-18(15-13-17)26(36)32-21-10-6-7-11-22(35)31-20-9-5-4-8-19(20)23-24(29)34-25(21)33-23/h4-5,8-9,17-18,21H,6-7,10-16H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34).
What are the key properties of tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 544.10 g/mol, XLogP of 5.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(17-chloro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15(18)-pentaen-14-yl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 66744731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).