1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C43H59N7O5 — CID 90445256

IUPAC1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1
InChIInChI=1S/C43H59N7O5/c1-30-13-31(2)17-36(16-30)22-48-27-39(51)47(12-8-10-45)26-42(54)50(24-38-20-34(5)15-35(6)21-38)29-43(55)49(23-37-18-32(3)14-33(4)19-37)28-40(52)46(11-7-9-44)25-41(48)53/h13-21H,7-12,22-29,44-45H2,1-6H3
InChIKeyVUACFYVHFIUNNP-UHFFFAOYSA-N
MW753.99 g/mol
LogP3.29
Rot. Bonds12

About 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 90445256) has the molecular formula C43H59N7O5 and a molecular weight of 753.99 g/mol. Its IUPAC name is 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID90445256
Molecular FormulaC43H59N7O5
Molecular Weight753.99 g/mol
Exact Mass753.46
IUPAC Name1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESCc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1
InChIInChI=1S/C43H59N7O5/c1-30-13-31(2)17-36(16-30)22-48-27-39(51)47(12-8-10-45)26-42(54)50(24-38-20-34(5)15-35(6)21-38)29-43(55)49(23-37-18-32(3)14-33(4)19-37)28-40(52)46(11-7-9-44)25-41(48)53/h13-21H,7-12,22-29,44-45H2,1-6H3
InChIKeyVUACFYVHFIUNNP-UHFFFAOYSA-N
XLogP3.29
TPSA153.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.99
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone 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 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 90445256) is 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is Cc1cc(C)cc(CN2CC(=O)N(CCCN)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(Cc3cc(C)cc(C)c3)CC(=O)N(CCCN)CC2=O)c1.
What is the InChIKey of 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is VUACFYVHFIUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N7O5/c1-30-13-31(2)17-36(16-30)22-48-27-39(51)47(12-8-10-45)26-42(54)50(24-38-20-34(5)15-35(6)21-38)29-43(55)49(23-37-18-32(3)14-33(4)19-37)28-40(52)46(11-7-9-44)25-41(48)53/h13-21H,7-12,22-29,44-45H2,1-6H3.
What are the key properties of 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 753.99 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 90445256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).