(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene

C19H21ClN4 — CID 143884615

IUPAC(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene
SMILESC/C=C(Cl)\C1=N/C(C)Nc2cc(ccn2)CCc2cccc(c2)N1
InChIInChI=1S/C19H21ClN4/c1-3-17(20)19-23-13(2)22-18-12-15(9-10-21-18)8-7-14-5-4-6-16(11-14)24-19/h3-6,9-13H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b17-3+
InChIKeySBZPBUPZUYCUNC-IJUHEHPCSA-N
MW340.86 g/mol
LogP4.59
Rot. Bonds1

About (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene

(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene (PubChem CID 143884615) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene.

Molecular Properties

Compound Name(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene
PubChem CID143884615
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene
SMILESC/C=C(Cl)\C1=N/C(C)Nc2cc(ccn2)CCc2cccc(c2)N1
InChIInChI=1S/C19H21ClN4/c1-3-17(20)19-23-13(2)22-18-12-15(9-10-21-18)8-7-14-5-4-6-16(11-14)24-19/h3-6,9-13H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b17-3+
InChIKeySBZPBUPZUYCUNC-IJUHEHPCSA-N
XLogP4.59
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene?
The IUPAC name of (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene (CID 143884615) is (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene.
What is the SMILES notation for (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene?
The canonical SMILES for (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene is C/C=C(Cl)\C1=N/C(C)Nc2cc(ccn2)CCc2cccc(c2)N1.
What is the InChIKey of (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene?
The InChIKey is SBZPBUPZUYCUNC-IJUHEHPCSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-3-17(20)19-23-13(2)22-18-12-15(9-10-21-18)8-7-14-5-4-6-16(11-14)24-19/h3-6,9-13H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b17-3+.
What are the key properties of (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene?
(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene has a molecular weight of 340.86 g/mol, XLogP of 4.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene is sourced from PubChem (CID 143884615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).