6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione

C31H26BrNO2 — CID 89476492

IUPAC6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione
SMILESCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C1(C)CC3(C)c2cccc3c(C(C)(C)Br)ccc1c23
InChIInChI=1S/C31H26BrNO2/c1-29(2,32)19-13-14-21-25-16(19)7-6-8-20(25)30(3)15-31(21,4)23-12-10-18-24-17(9-11-22(30)26(23)24)27(34)33(5)28(18)35/h6-14H,15H2,1-5H3
InChIKeyMGRYZPSLLSOOHT-UHFFFAOYSA-N
MW524.46 g/mol
LogP7.18
Rot. Bonds1

About 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione

6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione (PubChem CID 89476492) has the molecular formula C31H26BrNO2 and a molecular weight of 524.46 g/mol. Its IUPAC name is 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione.

Molecular Properties

Compound Name6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione
PubChem CID89476492
Molecular FormulaC31H26BrNO2
Molecular Weight524.46 g/mol
Exact Mass523.11
IUPAC Name6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione
SMILESCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C1(C)CC3(C)c2cccc3c(C(C)(C)Br)ccc1c23
InChIInChI=1S/C31H26BrNO2/c1-29(2,32)19-13-14-21-25-16(19)7-6-8-20(25)30(3)15-31(21,4)23-12-10-18-24-17(9-11-22(30)26(23)24)27(34)33(5)28(18)35/h6-14H,15H2,1-5H3
InChIKeyMGRYZPSLLSOOHT-UHFFFAOYSA-N
XLogP7.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione?
The IUPAC name of 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione (CID 89476492) is 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione.
What is the SMILES notation for 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione?
The canonical SMILES for 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione is CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C1(C)CC3(C)c2cccc3c(C(C)(C)Br)ccc1c23.
What is the InChIKey of 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione?
The InChIKey is MGRYZPSLLSOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrNO2/c1-29(2,32)19-13-14-21-25-16(19)7-6-8-20(25)30(3)15-31(21,4)23-12-10-18-24-17(9-11-22(30)26(23)24)27(34)33(5)28(18)35/h6-14H,15H2,1-5H3.
What are the key properties of 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione?
6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione has a molecular weight of 524.46 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromopropan-2-yl)-2,12,18-trimethyl-18-azaheptacyclo[14.6.2.12,12.13,7.013,23.020,24.011,26]hexacosa-1(22),3(26),4,6,8,10,13(23),14,16(24),20-decaene-17,19-dione is sourced from PubChem (CID 89476492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).