N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C24H29N7OS — CID 11677022

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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(N3CCOCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1
InChIInChI=1S/C24H29N7OS/c1-24(2)5-3-16-17(11-24)18-19-20(33-23(18)30-22(16)31-7-9-32-10-8-31)21(29-14-28-19)26-6-4-15-12-25-13-27-15/h12-14H,3-11H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyLQTMKUQWOMGXFP-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.97
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 11677022) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11677022
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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(N3CCOCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1
InChIInChI=1S/C24H29N7OS/c1-24(2)5-3-16-17(11-24)18-19-20(33-23(18)30-22(16)31-7-9-32-10-8-31)21(29-14-28-19)26-6-4-15-12-25-13-27-15/h12-14H,3-11H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyLQTMKUQWOMGXFP-UHFFFAOYSA-N
XLogP3.97
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11677022) is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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(N3CCOCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c3c2C1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 LQTMKUQWOMGXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-24(2)5-3-16-17(11-24)18-19-20(33-23(18)30-22(16)31-7-9-32-10-8-31)21(29-14-28-19)26-6-4-15-12-25-13-27-15/h12-14H,3-11H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 463.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-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 11677022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).