8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one

C29H23N3O — CID 90254300

IUPAC8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one
SMILESCC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2c3ccccc3C4c3ccccc32)n1
InChIInChI=1S/C29H23N3O/c1-29(2,3)22-13-12-20-21(30-22)14-15-32-26-24-18-10-6-4-8-16(18)23(17-9-5-7-11-19(17)24)25(26)28(33)31-27(20)32/h4-15,23-24H,1-3H3
InChIKeyBBKBRHQETGWDMK-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.53
Rot. Bonds

About 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one

8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one (PubChem CID 90254300) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one.

Molecular Properties

Compound Name8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one
PubChem CID90254300
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one
SMILESCC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2c3ccccc3C4c3ccccc32)n1
InChIInChI=1S/C29H23N3O/c1-29(2,3)22-13-12-20-21(30-22)14-15-32-26-24-18-10-6-4-8-16(18)23(17-9-5-7-11-19(17)24)25(26)28(33)31-27(20)32/h4-15,23-24H,1-3H3
InChIKeyBBKBRHQETGWDMK-UHFFFAOYSA-N
XLogP5.53
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one?
The IUPAC name of 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one (CID 90254300) is 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one.
What is the SMILES notation for 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one?
The canonical SMILES for 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one is CC(C)(C)c1ccc2c(ccn3c4c(c(=O)nc23)C2c3ccccc3C4c3ccccc32)n1.
What is the InChIKey of 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one?
The InChIKey is BBKBRHQETGWDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O/c1-29(2,3)22-13-12-20-21(30-22)14-15-32-26-24-18-10-6-4-8-16(18)23(17-9-5-7-11-19(17)24)25(26)28(33)31-27(20)32/h4-15,23-24H,1-3H3.
What are the key properties of 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one?
8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one has a molecular weight of 429.52 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3,7,13-triazaheptacyclo[14.6.6.02,15.03,12.06,11.017,22.023,28]octacosa-2(15),4,6(11),7,9,12,17,19,21,23,25,27-dodecaen-14-one is sourced from PubChem (CID 90254300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).