ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate

C24H25NO3 — CID 102168805

IUPACethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@H]1c3cc4ccccc4cc3[C@@H]2[C@H]1OC(C)(C)C
InChIInChI=1S/C24H25NO3/c1-5-27-23(26)21-19-17(12-25-21)18-15-10-13-8-6-7-9-14(13)11-16(15)20(19)22(18)28-24(2,3)4/h6-12,18,20,22,25H,5H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyFIHQMVLTLAMGGP-CZTZKLFOSA-N
MW375.47 g/mol
LogP5.12
Rot. Bonds3

About ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate

ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate (PubChem CID 102168805) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
PubChem CID102168805
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Nameethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1[C@H]1c3cc4ccccc4cc3[C@@H]2[C@H]1OC(C)(C)C
InChIInChI=1S/C24H25NO3/c1-5-27-23(26)21-19-17(12-25-21)18-15-10-13-8-6-7-9-14(13)11-16(15)20(19)22(18)28-24(2,3)4/h6-12,18,20,22,25H,5H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyFIHQMVLTLAMGGP-CZTZKLFOSA-N
XLogP5.12
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The IUPAC name of ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate (CID 102168805) is ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate.
What is the SMILES notation for ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The canonical SMILES for ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate is CCOC(=O)c1[nH]cc2c1[C@H]1c3cc4ccccc4cc3[C@@H]2[C@H]1OC(C)(C)C.
What is the InChIKey of ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
The InChIKey is FIHQMVLTLAMGGP-CZTZKLFOSA-N. The full InChI is InChI=1S/C24H25NO3/c1-5-27-23(26)21-19-17(12-25-21)18-15-10-13-8-6-7-9-14(13)11-16(15)20(19)22(18)28-24(2,3)4/h6-12,18,20,22,25H,5H2,1-4H3/t18-,20+,22+/m0/s1.
What are the key properties of ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate?
ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,12R,18R)-18-[(2-methylpropan-2-yl)oxy]-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate is sourced from PubChem (CID 102168805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).