tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate

C31H31N5O3 — CID 69087664

IUPACtert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate
SMILESCC(=O)c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C31H31N5O3/c1-19(37)25-26(20-12-14-21(15-13-20)31(16-8-17-31)35-29(38)39-30(2,3)4)36-24-11-7-18-32-27(24)33-23-10-6-5-9-22(23)28(36)34-25/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,32,33)(H,35,38)
InChIKeyONMMXJRCXLERIQ-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.76
Rot. Bonds4

About tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate (PubChem CID 69087664) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate
PubChem CID69087664
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Nametert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate
SMILESCC(=O)c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)-c1cccnc1Nc1ccccc1-2
InChIInChI=1S/C31H31N5O3/c1-19(37)25-26(20-12-14-21(15-13-20)31(16-8-17-31)35-29(38)39-30(2,3)4)36-24-11-7-18-32-27(24)33-23-10-6-5-9-22(23)28(36)34-25/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,32,33)(H,35,38)
InChIKeyONMMXJRCXLERIQ-UHFFFAOYSA-N
XLogP6.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]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-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate (CID 69087664) is tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate is CC(=O)c1nc2n(c1-c1ccc(C3(NC(=O)OC(C)(C)C)CCC3)cc1)-c1cccnc1Nc1ccccc1-2.
What is the InChIKey of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is ONMMXJRCXLERIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-19(37)25-26(20-12-14-21(15-13-20)31(16-8-17-31)35-29(38)39-30(2,3)4)36-24-11-7-18-32-27(24)33-23-10-6-5-9-22(23)28(36)34-25/h5-7,9-15,18H,8,16-17H2,1-4H3,(H,32,33)(H,35,38).
What are the key properties of tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 521.62 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4-acetyl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 69087664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).