acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate

C29H37ClN6O2 — CID 142278205

IUPACacetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate
SMILESC#C.CC(C)OC(=O)N1CCNCC1.Cn1cncc1[C@H](N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClN4.C8H16N2O2.C2H2/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;1-7(2)12-8(11)10-5-3-9-4-6-10;1-2/h2-7,9-11,17,19,23H,8,21H2,1H3;7,9H,3-6H2,1-2H3;1-2H/t17?,19-;;/m1../s1
InChIKeyKHJQKLJGRSRXGY-XCURNFNKSA-N
MW537.11 g/mol
LogP3.81
Rot. Bonds3

About acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate

acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate (PubChem CID 142278205) has the molecular formula C29H37ClN6O2 and a molecular weight of 537.11 g/mol. Its IUPAC name is acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate.

Molecular Properties

Compound Nameacetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate
PubChem CID142278205
Molecular FormulaC29H37ClN6O2
Molecular Weight537.11 g/mol
Exact Mass536.27
IUPAC Nameacetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate
SMILESC#C.CC(C)OC(=O)N1CCNCC1.Cn1cncc1[C@H](N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClN4.C8H16N2O2.C2H2/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;1-7(2)12-8(11)10-5-3-9-4-6-10;1-2/h2-7,9-11,17,19,23H,8,21H2,1H3;7,9H,3-6H2,1-2H3;1-2H/t17?,19-;;/m1../s1
InChIKeyKHJQKLJGRSRXGY-XCURNFNKSA-N
XLogP3.81
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate?
The IUPAC name of acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate (CID 142278205) is acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate.
What is the SMILES notation for acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate?
The canonical SMILES for acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate is C#C.CC(C)OC(=O)N1CCNCC1.Cn1cncc1[C@H](N)C1=CC2=CC=CNC2Cc2ccc(Cl)cc21.
What is the InChIKey of acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate?
The InChIKey is KHJQKLJGRSRXGY-XCURNFNKSA-N. The full InChI is InChI=1S/C19H19ClN4.C8H16N2O2.C2H2/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;1-7(2)12-8(11)10-5-3-9-4-6-10;1-2/h2-7,9-11,17,19,23H,8,21H2,1H3;7,9H,3-6H2,1-2H3;1-2H/t17?,19-;;/m1../s1.
What are the key properties of acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate?
acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate has a molecular weight of 537.11 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(R)-(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;propan-2-yl piperazine-1-carboxylate is sourced from PubChem (CID 142278205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).