2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine

C18H17N5 — CID 66897610

IUPAC2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine
SMILESNc1ccc2cc1CCc1cccc(c1)Nc1nccc(n1)N2
InChIInChI=1S/C18H17N5/c19-16-7-6-15-11-13(16)5-4-12-2-1-3-14(10-12)22-18-20-9-8-17(21-15)23-18/h1-3,6-11H,4-5,19H2,(H2,20,21,22,23)
InChIKeyJJCKADKUZFYABU-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.64
Rot. Bonds

About 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine

2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine (PubChem CID 66897610) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine.

Molecular Properties

Compound Name2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine
PubChem CID66897610
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine
SMILESNc1ccc2cc1CCc1cccc(c1)Nc1nccc(n1)N2
InChIInChI=1S/C18H17N5/c19-16-7-6-15-11-13(16)5-4-12-2-1-3-14(10-12)22-18-20-9-8-17(21-15)23-18/h1-3,6-11H,4-5,19H2,(H2,20,21,22,23)
InChIKeyJJCKADKUZFYABU-UHFFFAOYSA-N
XLogP3.64
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine with MolForge

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Related Compounds

6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)
CID 86636279
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
CID 143884716
2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene
CID 77428015
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
12-(2-piperidin-4-ylethoxy)-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)
CID 173029637
N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-pyridin-2-ylacetamide
CID 70954810
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-hydroxypropanamide
CID 76675761
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
CID 69018287
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
CID 56946618

Frequently Asked Questions

What is the IUPAC name of 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine?
The IUPAC name of 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine (CID 66897610) is 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine.
What is the SMILES notation for 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine?
The canonical SMILES for 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine is Nc1ccc2cc1CCc1cccc(c1)Nc1nccc(n1)N2.
What is the InChIKey of 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine?
The InChIKey is JJCKADKUZFYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c19-16-7-6-15-11-13(16)5-4-12-2-1-3-14(10-12)22-18-20-9-8-17(21-15)23-18/h1-3,6-11H,4-5,19H2,(H2,20,21,22,23).
What are the key properties of 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine?
2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine has a molecular weight of 303.37 g/mol, XLogP of 3.64, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine is sourced from PubChem (CID 66897610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).