(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine

C23H23N4O2+ — CID 7641869

IUPAC(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
SMILESCN(C)CC[n+]1cnc2c(c1N)[C@@H](c1ccco1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H22N4O2/c1-26(2)11-12-27-14-25-23-20(22(27)24)19(18-8-5-13-28-18)17-10-9-15-6-3-4-7-16(15)21(17)29-23/h3-10,13-14,19,24H,11-12H2,1-2H3/p+1/t19-/m1/s1
InChIKeyZODKOYHXOVKKBR-LJQANCHMSA-O
MW387.46 g/mol
LogP3.55
Rot. Bonds4

About (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine

(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine (PubChem CID 7641869) has the molecular formula C23H23N4O2+ and a molecular weight of 387.46 g/mol. Its IUPAC name is (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine.

Molecular Properties

Compound Name(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
PubChem CID7641869
Molecular FormulaC23H23N4O2+
Molecular Weight387.46 g/mol
Exact Mass387.18
IUPAC Name(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
SMILESCN(C)CC[n+]1cnc2c(c1N)[C@@H](c1ccco1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H22N4O2/c1-26(2)11-12-27-14-25-23-20(22(27)24)19(18-8-5-13-28-18)17-10-9-15-6-3-4-7-16(15)21(17)29-23/h3-10,13-14,19,24H,11-12H2,1-2H3/p+1/t19-/m1/s1
InChIKeyZODKOYHXOVKKBR-LJQANCHMSA-O
XLogP3.55
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The IUPAC name of (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine (CID 7641869) is (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine.
What is the SMILES notation for (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The canonical SMILES for (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine is CN(C)CC[n+]1cnc2c(c1N)[C@@H](c1ccco1)c1ccc3ccccc3c1O2.
What is the InChIKey of (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
The InChIKey is ZODKOYHXOVKKBR-LJQANCHMSA-O. The full InChI is InChI=1S/C23H22N4O2/c1-26(2)11-12-27-14-25-23-20(22(27)24)19(18-8-5-13-28-18)17-10-9-15-6-3-4-7-16(15)21(17)29-23/h3-10,13-14,19,24H,11-12H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine?
(11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine has a molecular weight of 387.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14-[2-(dimethylamino)ethyl]-11-(furan-2-yl)-18-oxa-16-aza-14-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine is sourced from PubChem (CID 7641869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).