N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C23H27N7OS — CID 11669568

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c23)CO1
InChIInChI=1S/C23H27N7OS/c1-23(2)9-15-16(11-31-23)21(30-7-3-4-8-30)29-22-17(15)18-19(32-22)20(28-13-27-18)25-6-5-14-10-24-12-26-14/h10,12-13H,3-9,11H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyKBKUTPGSHAYYPY-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.07
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 11669568) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID11669568
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c23)CO1
InChIInChI=1S/C23H27N7OS/c1-23(2)9-15-16(11-31-23)21(30-7-3-4-8-30)29-22-17(15)18-19(32-22)20(28-13-27-18)25-6-5-14-10-24-12-26-14/h10,12-13H,3-9,11H2,1-2H3,(H,24,26)(H,25,27,28)
InChIKeyKBKUTPGSHAYYPY-UHFFFAOYSA-N
XLogP4.07
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-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-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 11669568) is N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NCCc5cnc[nH]5)ncnc4c23)CO1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is KBKUTPGSHAYYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-23(2)9-15-16(11-31-23)21(30-7-3-4-8-30)29-22-17(15)18-19(32-22)20(28-13-27-18)25-6-5-14-10-24-12-26-14/h10,12-13H,3-9,11H2,1-2H3,(H,24,26)(H,25,27,28).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 449.58 g/mol, XLogP of 4.07, 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-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 11669568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).