1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride

C37H34Cl3N7O — CID 67504242

IUPAC1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride
SMILESCl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C37H31N7O.3ClH/c38-37(21-7-22-37)26-17-13-25(14-18-26)33-32(24-15-19-28(20-16-24)41-36(45)40-27-8-2-1-3-9-27)43-35-29-10-4-5-11-30(29)42-34-31(44(33)35)12-6-23-39-34;;;/h1-6,8-20,23H,7,21-22,38H2,(H,39,42)(H2,40,41,45);3*1H
InChIKeySQZJAGIBWYMVCH-UHFFFAOYSA-N
MW699.09 g/mol
LogP9.57
Rot. Bonds5

About 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride

1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride (PubChem CID 67504242) has the molecular formula C37H34Cl3N7O and a molecular weight of 699.09 g/mol. Its IUPAC name is 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride.

Molecular Properties

Compound Name1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride
PubChem CID67504242
Molecular FormulaC37H34Cl3N7O
Molecular Weight699.09 g/mol
Exact Mass697.19
IUPAC Name1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride
SMILESCl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C37H31N7O.3ClH/c38-37(21-7-22-37)26-17-13-25(14-18-26)33-32(24-15-19-28(20-16-24)41-36(45)40-27-8-2-1-3-9-27)43-35-29-10-4-5-11-30(29)42-34-31(44(33)35)12-6-23-39-34;;;/h1-6,8-20,23H,7,21-22,38H2,(H,39,42)(H2,40,41,45);3*1H
InChIKeySQZJAGIBWYMVCH-UHFFFAOYSA-N
XLogP9.57
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride?
The IUPAC name of 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride (CID 67504242) is 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride.
What is the SMILES notation for 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride?
The canonical SMILES for 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride is Cl.Cl.Cl.NC1(c2ccc(-c3c(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride?
The InChIKey is SQZJAGIBWYMVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O.3ClH/c38-37(21-7-22-37)26-17-13-25(14-18-26)33-32(24-15-19-28(20-16-24)41-36(45)40-27-8-2-1-3-9-27)43-35-29-10-4-5-11-30(29)42-34-31(44(33)35)12-6-23-39-34;;;/h1-6,8-20,23H,7,21-22,38H2,(H,39,42)(H2,40,41,45);3*1H.
What are the key properties of 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride?
1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride has a molecular weight of 699.09 g/mol, XLogP of 9.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1-aminocyclobutyl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-4-yl]phenyl]-3-phenylurea;trihydrochloride is sourced from PubChem (CID 67504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).