1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone

C27H27N3O4 — CID 52919590

IUPAC1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone
SMILES[H]/N=C1/c2cc3c(cc2CN1CC(=O)c1ccc(O)c(C(C)(C)C)c1)OCc1ncccc1CO3
InChIInChI=1S/C27H27N3O4/c1-27(2,3)20-9-16(6-7-22(20)31)23(32)13-30-12-18-10-24-25(11-19(18)26(30)28)33-14-17-5-4-8-29-21(17)15-34-24/h4-11,28,31H,12-15H2,1-3H3/b28-26-
InChIKeyLRWZWSNKQPBPCX-SGEDCAFJSA-N
MW457.53 g/mol
LogP4.58
Rot. Bonds3

About 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone

1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone (PubChem CID 52919590) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone
PubChem CID52919590
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone
SMILES[H]/N=C1/c2cc3c(cc2CN1CC(=O)c1ccc(O)c(C(C)(C)C)c1)OCc1ncccc1CO3
InChIInChI=1S/C27H27N3O4/c1-27(2,3)20-9-16(6-7-22(20)31)23(32)13-30-12-18-10-24-25(11-19(18)26(30)28)33-14-17-5-4-8-29-21(17)15-34-24/h4-11,28,31H,12-15H2,1-3H3/b28-26-
InChIKeyLRWZWSNKQPBPCX-SGEDCAFJSA-N
XLogP4.58
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone (CID 52919590) is 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone is [H]/N=C1/c2cc3c(cc2CN1CC(=O)c1ccc(O)c(C(C)(C)C)c1)OCc1ncccc1CO3.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone?
The InChIKey is LRWZWSNKQPBPCX-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2,3)20-9-16(6-7-22(20)31)23(32)13-30-12-18-10-24-25(11-19(18)26(30)28)33-14-17-5-4-8-29-21(17)15-34-24/h4-11,28,31H,12-15H2,1-3H3/b28-26-.
What are the key properties of 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone?
1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone has a molecular weight of 457.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxyphenyl)-2-(15-imino-2,11-dioxa-5,16-diazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(12),4(9),5,7,13,18-hexaen-16-yl)ethanone is sourced from PubChem (CID 52919590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).