[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol

C21H28N2O2 — CID 170182581

IUPAC[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol
SMILESCCC1C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(O)OC)(C2)C13
InChIInChI=1S/C21H28N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19-20,22,24H,3,8-12H2,1-2H3/t13-,14?,19?,20?,21?/m0/s1
InChIKeyNYJVBHKYYXMWCW-PCQFDLDPSA-N
MW340.47 g/mol
LogP3.05
Rot. Bonds3

About [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol

[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol (PubChem CID 170182581) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol.

Molecular Properties

Compound Name[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol
PubChem CID170182581
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol
SMILESCCC1C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(O)OC)(C2)C13
InChIInChI=1S/C21H28N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19-20,22,24H,3,8-12H2,1-2H3/t13-,14?,19?,20?,21?/m0/s1
InChIKeyNYJVBHKYYXMWCW-PCQFDLDPSA-N
XLogP3.05
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol?
The IUPAC name of [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol (CID 170182581) is [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol.
What is the SMILES notation for [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol?
The canonical SMILES for [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol is CCC1C[C@@H]2CN3CCc4c([nH]c5ccccc45)C(C(O)OC)(C2)C13.
What is the InChIKey of [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol?
The InChIKey is NYJVBHKYYXMWCW-PCQFDLDPSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19-20,22,24H,3,8-12H2,1-2H3/t13-,14?,19?,20?,21?/m0/s1.
What are the key properties of [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol?
[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol has a molecular weight of 340.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol is sourced from PubChem (CID 170182581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).