1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one

C23H32N2O2 — CID 162863791

IUPAC1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
SMILESCCC(=O)N1c2c(OC)cccc2[C@]23CCN4CCC[C@](CC)(CC[C@@H]12)[C@@H]43
InChIInChI=1S/C23H32N2O2/c1-4-19(26)25-18-10-12-22(5-2)11-7-14-24-15-13-23(18,21(22)24)16-8-6-9-17(27-3)20(16)25/h6,8-9,18,21H,4-5,7,10-15H2,1-3H3/t18-,21-,22-,23-/m1/s1
InChIKeyCIQNQSRBNFTNRL-RLLPEYFOSA-N
MW368.52 g/mol
LogP4.12
Rot. Bonds3

About 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one

1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one (PubChem CID 162863791) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
PubChem CID162863791
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
SMILESCCC(=O)N1c2c(OC)cccc2[C@]23CCN4CCC[C@](CC)(CC[C@@H]12)[C@@H]43
InChIInChI=1S/C23H32N2O2/c1-4-19(26)25-18-10-12-22(5-2)11-7-14-24-15-13-23(18,21(22)24)16-8-6-9-17(27-3)20(16)25/h6,8-9,18,21H,4-5,7,10-15H2,1-3H3/t18-,21-,22-,23-/m1/s1
InChIKeyCIQNQSRBNFTNRL-RLLPEYFOSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one?
The IUPAC name of 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one (CID 162863791) is 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one?
The canonical SMILES for 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one is CCC(=O)N1c2c(OC)cccc2[C@]23CCN4CCC[C@](CC)(CC[C@@H]12)[C@@H]43.
What is the InChIKey of 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one?
The InChIKey is CIQNQSRBNFTNRL-RLLPEYFOSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-19(26)25-18-10-12-22(5-2)11-7-14-24-15-13-23(18,21(22)24)16-8-6-9-17(27-3)20(16)25/h6,8-9,18,21H,4-5,7,10-15H2,1-3H3/t18-,21-,22-,23-/m1/s1.
What are the key properties of 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one?
1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one has a molecular weight of 368.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one is sourced from PubChem (CID 162863791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).