(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine

C21H20N4 — CID 163691822

IUPAC(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine
SMILESC=C1/C=C\C(N)=Cc2ccc([nH]2)C=C2C=CC(/C=c3/cc/c([nH]3)=C/1)N2
InChIInChI=1S/C21H20N4/c1-14-2-3-15(22)11-17-5-7-19(24-17)13-21-9-8-20(25-21)12-18-6-4-16(10-14)23-18/h2-13,20,23-25H,1,22H2/b3-2-,15-11?,16-10-,18-12-,21-13?
InChIKeyJTPNGNDUQLQWAF-OLFWYUQXSA-N
MW328.42 g/mol
LogP1.90
Rot. Bonds

About (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine

(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine (PubChem CID 163691822) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine.

Molecular Properties

Compound Name(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine
PubChem CID163691822
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine
SMILESC=C1/C=C\C(N)=Cc2ccc([nH]2)C=C2C=CC(/C=c3/cc/c([nH]3)=C/1)N2
InChIInChI=1S/C21H20N4/c1-14-2-3-15(22)11-17-5-7-19(24-17)13-21-9-8-20(25-21)12-18-6-4-16(10-14)23-18/h2-13,20,23-25H,1,22H2/b3-2-,15-11?,16-10-,18-12-,21-13?
InChIKeyJTPNGNDUQLQWAF-OLFWYUQXSA-N
XLogP1.90
TPSA69.63 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine?
The IUPAC name of (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine (CID 163691822) is (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine.
What is the SMILES notation for (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine?
The canonical SMILES for (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine is C=C1/C=C\C(N)=Cc2ccc([nH]2)C=C2C=CC(/C=c3/cc/c([nH]3)=C/1)N2.
What is the InChIKey of (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine?
The InChIKey is JTPNGNDUQLQWAF-OLFWYUQXSA-N. The full InChI is InChI=1S/C21H20N4/c1-14-2-3-15(22)11-17-5-7-19(24-17)13-21-9-8-20(25-21)12-18-6-4-16(10-14)23-18/h2-13,20,23-25H,1,22H2/b3-2-,15-11?,16-10-,18-12-,21-13?.
What are the key properties of (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine?
(1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine has a molecular weight of 328.42 g/mol, XLogP of 1.90, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,14Z,17Z)-16-methylidene-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,4,6,8,10,12,14,17,19-nonaen-13-amine is sourced from PubChem (CID 163691822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).