(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone

C26H44N8O5 — CID 166917039

IUPAC(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone
SMILESCC(C)(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NCCCCC(=O)NCC(=O)NCC2(CC2)/C(N)=C/N1N
InChIInChI=1S/C26H44N8O5/c1-25(2,3)22-24(39)33-12-6-7-17(33)23(38)31-14-20(36)29-11-5-4-8-19(35)30-13-21(37)32-16-26(9-10-26)18(27)15-34(22)28/h15,17,22H,4-14,16,27-28H2,1-3H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)/b18-15-
InChIKeyJTJFANVMCLYSQO-SDXDJHTJSA-N
MW548.69 g/mol
LogP-1.20
Rot. Bonds

About (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone

(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone (PubChem CID 166917039) has the molecular formula C26H44N8O5 and a molecular weight of 548.69 g/mol. Its IUPAC name is (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone.

Molecular Properties

Compound Name(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone
PubChem CID166917039
Molecular FormulaC26H44N8O5
Molecular Weight548.69 g/mol
Exact Mass548.34
IUPAC Name(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone
SMILESCC(C)(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NCCCCC(=O)NCC(=O)NCC2(CC2)/C(N)=C/N1N
InChIInChI=1S/C26H44N8O5/c1-25(2,3)22-24(39)33-12-6-7-17(33)23(38)31-14-20(36)29-11-5-4-8-19(35)30-13-21(37)32-16-26(9-10-26)18(27)15-34(22)28/h15,17,22H,4-14,16,27-28H2,1-3H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)/b18-15-
InChIKeyJTJFANVMCLYSQO-SDXDJHTJSA-N
XLogP-1.20
TPSA191.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone?
The IUPAC name of (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone (CID 166917039) is (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone.
What is the SMILES notation for (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone?
The canonical SMILES for (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone is CC(C)(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NCCCCC(=O)NCC(=O)NCC2(CC2)/C(N)=C/N1N.
What is the InChIKey of (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone?
The InChIKey is JTJFANVMCLYSQO-SDXDJHTJSA-N. The full InChI is InChI=1S/C26H44N8O5/c1-25(2,3)22-24(39)33-12-6-7-17(33)23(38)31-14-20(36)29-11-5-4-8-19(35)30-13-21(37)32-16-26(9-10-26)18(27)15-34(22)28/h15,17,22H,4-14,16,27-28H2,1-3H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)/b18-15-.
What are the key properties of (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone?
(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone has a molecular weight of 548.69 g/mol, XLogP of -1.20, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone is sourced from PubChem (CID 166917039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).