tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid

C38H34N6O2 — CID 67515909

About tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid

tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid (PubChem CID 67515909) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid
• PubChem CID: 67515909
• Molecular Formula: C38H34N6O2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.27
• IUPAC Name: tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)C1(c2ccc(-c3c(-c4ccc5ncccc5c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
• InChI: InChI=1S/C38H34N6O2/c1-37(2,3)44(36(45)46)38(19-8-20-38)27-16-13-24(14-17-27)33-32(26-15-18-29-25(23-26)9-6-21-39-29)42-35-28-10-4-5-11-30(28)41-34-31(43(33)35)12-7-22-40-34/h4-7,9-18,21-23H,8,19-20H2,1-3H3,(H,40,41)(H,45,46)
• InChIKey: ADCXBRNICXBHGG-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid (CID 67515909) is tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3c(-c4ccc5ncccc5c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.

What is the InChIKey of tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid?

The InChIKey is ADCXBRNICXBHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O2/c1-37(2,3)44(36(45)46)38(19-8-20-38)27-16-13-24(14-17-27)33-32(26-15-18-29-25(23-26)9-6-21-39-29)42-35-28-10-4-5-11-30(28)41-34-31(43(33)35)12-7-22-40-34/h4-7,9-18,21-23H,8,19-20H2,1-3H3,(H,40,41)(H,45,46).

What are the key properties of tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid?

tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid has a molecular weight of 606.73 g/mol, XLogP of 9.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-(4-quinolin-6-yl-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]carbamic acid is sourced from PubChem (CID 67515909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).