[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol

C20H24N2O — CID 15406418

IUPAC[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol
SMILESOCC1=C[C@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@@H]2CC1
InChIInChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19+/m1/s1
InChIKeyZIKRKRUIEOVRGS-ZMYBRWDISA-N
MW308.42 g/mol
LogP3.56
Rot. Bonds1

About [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol

[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol (PubChem CID 15406418) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol.

Molecular Properties

Compound Name[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol
PubChem CID15406418
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol
SMILESOCC1=C[C@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@@H]2CC1
InChIInChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19+/m1/s1
InChIKeyZIKRKRUIEOVRGS-ZMYBRWDISA-N
XLogP3.56
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol?
The IUPAC name of [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol (CID 15406418) is [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol.
What is the SMILES notation for [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol?
The canonical SMILES for [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol is OCC1=C[C@H]2CC[C@H]3c4[nH]c5ccccc5c4CCN3[C@@H]2CC1.
What is the InChIKey of [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol?
The InChIKey is ZIKRKRUIEOVRGS-ZMYBRWDISA-N. The full InChI is InChI=1S/C20H24N2O/c23-12-13-5-7-18-14(11-13)6-8-19-20-16(9-10-22(18)19)15-3-1-2-4-17(15)21-20/h1-4,11,14,18-19,21,23H,5-10,12H2/t14-,18-,19+/m1/s1.
What are the key properties of [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol?
[(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol has a molecular weight of 308.42 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14R,19R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-17-yl]methanol is sourced from PubChem (CID 15406418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).