21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine

C28H27N5 — CID 153375034

IUPAC21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine
SMILESC=C1Cc2cc(ccc2N)-c2cncc(c2)CN(C)Cc2cccc(c2)-c2cncc(c2)N1
InChIInChI=1S/C28H27N5/c1-19-8-24-11-23(6-7-28(24)29)25-10-21(13-30-14-25)18-33(2)17-20-4-3-5-22(9-20)26-12-27(32-19)16-31-15-26/h3-7,9-16,32H,1,8,17-18,29H2,2H3
InChIKeyCCZAPIGQIMBREH-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.51
Rot. Bonds

About 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine

21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine (PubChem CID 153375034) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine.

Molecular Properties

Compound Name21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine
PubChem CID153375034
Molecular FormulaC28H27N5
Molecular Weight433.56 g/mol
Exact Mass433.23
IUPAC Name21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine
SMILESC=C1Cc2cc(ccc2N)-c2cncc(c2)CN(C)Cc2cccc(c2)-c2cncc(c2)N1
InChIInChI=1S/C28H27N5/c1-19-8-24-11-23(6-7-28(24)29)25-10-21(13-30-14-25)18-33(2)17-20-4-3-5-22(9-20)26-12-27(32-19)16-31-15-26/h3-7,9-16,32H,1,8,17-18,29H2,2H3
InChIKeyCCZAPIGQIMBREH-UHFFFAOYSA-N
XLogP5.51
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine?
The IUPAC name of 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine (CID 153375034) is 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine.
What is the SMILES notation for 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine?
The canonical SMILES for 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine is C=C1Cc2cc(ccc2N)-c2cncc(c2)CN(C)Cc2cccc(c2)-c2cncc(c2)N1.
What is the InChIKey of 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine?
The InChIKey is CCZAPIGQIMBREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5/c1-19-8-24-11-23(6-7-28(24)29)25-10-21(13-30-14-25)18-33(2)17-20-4-3-5-22(9-20)26-12-27(32-19)16-31-15-26/h3-7,9-16,32H,1,8,17-18,29H2,2H3.
What are the key properties of 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine?
21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine has a molecular weight of 433.56 g/mol, XLogP of 5.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-8-methylidene-4,7,17,21-tetrazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2(30),3,5,10,12,14(29),15,17,19(28),23(27),24-dodecaen-11-amine is sourced from PubChem (CID 153375034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).