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]cyclobutan-1-amine

C34H32N6 — CID 67504191

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]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4n(c3-c3ccc(C5(N)CCC5)cc3)-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C34H32N6/c35-33(17-4-18-33)24-13-9-22(10-14-24)29-30(23-11-15-25(16-12-23)34(36)19-5-20-34)40-28-8-3-21-37-31(28)38-27-7-2-1-6-26(27)32(40)39-29/h1-3,6-16,21H,4-5,17-20,35-36H2,(H,37,38)
InChIKeyJWSGISWHILVKCF-UHFFFAOYSA-N
MW524.67 g/mol
LogP7.00
Rot. Bonds4

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]cyclobutan-1-amine

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]cyclobutan-1-amine (PubChem CID 67504191) has the molecular formula C34H32N6 and a molecular weight of 524.67 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]cyclobutan-1-amine.

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]cyclobutan-1-amine
PubChem CID67504191
Molecular FormulaC34H32N6
Molecular Weight524.67 g/mol
Exact Mass524.27
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]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4n(c3-c3ccc(C5(N)CCC5)cc3)-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C34H32N6/c35-33(17-4-18-33)24-13-9-22(10-14-24)29-30(23-11-15-25(16-12-23)34(36)19-5-20-34)40-28-8-3-21-37-31(28)38-27-7-2-1-6-26(27)32(40)39-29/h1-3,6-16,21H,4-5,17-20,35-36H2,(H,37,38)
InChIKeyJWSGISWHILVKCF-UHFFFAOYSA-N
XLogP7.00
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 57.00
H-Bond Donors ≤ 53
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]cyclobutan-1-amine 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]cyclobutan-1-amine?
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]cyclobutan-1-amine (CID 67504191) 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]cyclobutan-1-amine.
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]cyclobutan-1-amine?
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]cyclobutan-1-amine is NC1(c2ccc(-c3nc4n(c3-c3ccc(C5(N)CCC5)cc3)-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]cyclobutan-1-amine?
The InChIKey is JWSGISWHILVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6/c35-33(17-4-18-33)24-13-9-22(10-14-24)29-30(23-11-15-25(16-12-23)34(36)19-5-20-34)40-28-8-3-21-37-31(28)38-27-7-2-1-6-26(27)32(40)39-29/h1-3,6-16,21H,4-5,17-20,35-36H2,(H,37,38).
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]cyclobutan-1-amine?
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]cyclobutan-1-amine has a molecular weight of 524.67 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 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]cyclobutan-1-amine is sourced from PubChem (CID 67504191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).