6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C27H31NO — CID 167210368

IUPAC6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1nccc(C2CCCC2)c1O3
InChIInChI=1S/C27H31NO/c1-16-12-20-13-18(15-27(3,4)5)14-22-24(20)23(17(16)2)25-26(29-22)21(10-11-28-25)19-8-6-7-9-19/h10-14,19H,6-9,15H2,1-5H3
InChIKeyMPDXPHBXAVNSRO-UHFFFAOYSA-N
MW385.55 g/mol
LogP7.87
Rot. Bonds2

About 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 167210368) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID167210368
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1nccc(C2CCCC2)c1O3
InChIInChI=1S/C27H31NO/c1-16-12-20-13-18(15-27(3,4)5)14-22-24(20)23(17(16)2)25-26(29-22)21(10-11-28-25)19-8-6-7-9-19/h10-14,19H,6-9,15H2,1-5H3
InChIKeyMPDXPHBXAVNSRO-UHFFFAOYSA-N
XLogP7.87
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053728
10-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053584
6-cyclohexyl-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053356
6-tert-butyl-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054162
8-(cyclopentylmethyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053274
8-(4,4-diethylcyclohexyl)-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053947
10,15-bis(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053129
11-(2,2-dimethylpropyl)-3,15,16-trimethyl-6-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053241
8-tert-butyl-15-(2,2-dimethylpropyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053921
14-(2,2-dimethylpropyl)-3,18,19-trimethyl-9-(2-methylpropyl)-7,11-dioxa-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12,14,16(20),17-nonaene
CID 166054033
15-(2,2-dimethylpropyl)-3,8,19,20-tetramethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053917
15-(2,2-dimethylpropyl)-8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053877

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 167210368) is 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is Cc1cc2cc(CC(C)(C)C)cc3c2c(c1C)-c1nccc(C2CCCC2)c1O3.
What is the InChIKey of 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is MPDXPHBXAVNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-16-12-20-13-18(15-27(3,4)5)14-22-24(20)23(17(16)2)25-26(29-22)21(10-11-28-25)19-8-6-7-9-19/h10-14,19H,6-9,15H2,1-5H3.
What are the key properties of 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 385.55 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-11-(2,2-dimethylpropyl)-15,16-dimethyl-8-oxa-3-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 167210368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).