4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C29H30N6S — CID 11720186

IUPAC4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(N3CCCC3)nc3sc4c(NCc5ccnc6ccccc56)ncnc4c3c2C1
InChIInChI=1S/C29H30N6S/c1-29(2)11-9-20-21(15-29)23-24-25(36-28(23)34-27(20)35-13-5-6-14-35)26(33-17-32-24)31-16-18-10-12-30-22-8-4-3-7-19(18)22/h3-4,7-8,10,12,17H,5-6,9,11,13-16H2,1-2H3,(H,31,32,33)
InChIKeyCFLWDMUZMZVIAU-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.51
Rot. Bonds4

About 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 11720186) has the molecular formula C29H30N6S and a molecular weight of 494.67 g/mol. Its IUPAC name is 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11720186
Molecular FormulaC29H30N6S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Name4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(N3CCCC3)nc3sc4c(NCc5ccnc6ccccc56)ncnc4c3c2C1
InChIInChI=1S/C29H30N6S/c1-29(2)11-9-20-21(15-29)23-24-25(36-28(23)34-27(20)35-13-5-6-14-35)26(33-17-32-24)31-16-18-10-12-30-22-8-4-3-7-19(18)22/h3-4,7-8,10,12,17H,5-6,9,11,13-16H2,1-2H3,(H,31,32,33)
InChIKeyCFLWDMUZMZVIAU-UHFFFAOYSA-N
XLogP6.51
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine 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 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11720186) is 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCc5ccnc6ccccc56)ncnc4c3c2C1.
What is the InChIKey of 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is CFLWDMUZMZVIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6S/c1-29(2)11-9-20-21(15-29)23-24-25(36-28(23)34-27(20)35-13-5-6-14-35)26(33-17-32-24)31-16-18-10-12-30-22-8-4-3-7-19(18)22/h3-4,7-8,10,12,17H,5-6,9,11,13-16H2,1-2H3,(H,31,32,33).
What are the key properties of 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 494.67 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-pyrrolidin-1-yl-N-(quinolin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 11720186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).