(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine

C23H29ClN6 — CID 142277901

IUPAC(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine
SMILESC1CNCCN1.Cn1cncc1C(N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClN4.C4H10N2/c1-24-11-22-10-18(24)19(21)16-7-13-3-2-6-23-17(13)8-12-4-5-14(20)9-15(12)16;1-2-6-4-3-5-1/h2-7,9-11,17,19,23H,8,21H2,1H3;5-6H,1-4H2
InChIKeyMIOGSTYXFXYBOP-UHFFFAOYSA-N
MW424.98 g/mol
LogP2.30
Rot. Bonds2

About (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine

(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine (PubChem CID 142277901) has the molecular formula C23H29ClN6 and a molecular weight of 424.98 g/mol. Its IUPAC name is (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine.

Molecular Properties

Compound Name(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine
PubChem CID142277901
Molecular FormulaC23H29ClN6
Molecular Weight424.98 g/mol
Exact Mass424.21
IUPAC Name(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine
SMILESC1CNCCN1.Cn1cncc1C(N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClN4.C4H10N2/c1-24-11-22-10-18(24)19(21)16-7-13-3-2-6-23-17(13)8-12-4-5-14(20)9-15(12)16;1-2-6-4-3-5-1/h2-7,9-11,17,19,23H,8,21H2,1H3;5-6H,1-4H2
InChIKeyMIOGSTYXFXYBOP-UHFFFAOYSA-N
XLogP2.30
TPSA79.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine?
The IUPAC name of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine (CID 142277901) is (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine.
What is the SMILES notation for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine?
The canonical SMILES for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine is C1CNCCN1.Cn1cncc1C(N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21.
What is the InChIKey of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine?
The InChIKey is MIOGSTYXFXYBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4.C4H10N2/c1-24-11-22-10-18(24)19(21)16-7-13-3-2-6-23-17(13)8-12-4-5-14(20)9-15(12)16;1-2-6-4-3-5-1/h2-7,9-11,17,19,23H,8,21H2,1H3;5-6H,1-4H2.
What are the key properties of (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine?
(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine has a molecular weight of 424.98 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl)-(3-methylimidazol-4-yl)methanamine;piperazine is sourced from PubChem (CID 142277901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).