1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one

C29H27N3O3 — CID 118027226

IUPAC1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C29H27N3O3/c1-16(33)28(35-29(2,3)4)25-21-15-31-32-26(21)19-8-6-5-7-18(19)24(25)20-9-10-22-23-17(12-14-34-22)11-13-30-27(20)23/h5-11,13,15,28H,12,14H2,1-4H3,(H,31,32)
InChIKeyAMDRUHAWLPCCAP-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.31
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one

1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one (PubChem CID 118027226) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one
PubChem CID118027226
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one
SMILESCC(=O)C(OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C29H27N3O3/c1-16(33)28(35-29(2,3)4)25-21-15-31-32-26(21)19-8-6-5-7-18(19)24(25)20-9-10-22-23-17(12-14-34-22)11-13-30-27(20)23/h5-11,13,15,28H,12,14H2,1-4H3,(H,31,32)
InChIKeyAMDRUHAWLPCCAP-UHFFFAOYSA-N
XLogP6.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one (CID 118027226) is 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one?
The InChIKey is AMDRUHAWLPCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-16(33)28(35-29(2,3)4)25-21-15-31-32-26(21)19-8-6-5-7-18(19)24(25)20-9-10-22-23-17(12-14-34-22)11-13-30-27(20)23/h5-11,13,15,28H,12,14H2,1-4H3,(H,31,32).
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one?
1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one has a molecular weight of 465.55 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-1-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]propan-2-one is sourced from PubChem (CID 118027226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).