(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C20H25NO2 — CID 171470294

IUPAC(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4CCN(C2)C13
InChIInChI=1S/C20H25NO2/c1-2-3-13-8-12-9-17-19(13)21(11-12)7-6-15-16-10-14(22)4-5-18(16)23-20(15)17/h4-5,10,12-13,17,19,22H,2-3,6-9,11H2,1H3/t12-,13?,17+,19?/m0/s1
InChIKeyRAQKKWRKOIFTBQ-UHOYOFGXSA-N
MW311.42 g/mol
LogP4.29
Rot. Bonds2

About (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 171470294) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID171470294
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4CCN(C2)C13
InChIInChI=1S/C20H25NO2/c1-2-3-13-8-12-9-17-19(13)21(11-12)7-6-15-16-10-14(22)4-5-18(16)23-20(15)17/h4-5,10,12-13,17,19,22H,2-3,6-9,11H2,1H3/t12-,13?,17+,19?/m0/s1
InChIKeyRAQKKWRKOIFTBQ-UHOYOFGXSA-N
XLogP4.29
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 171470294) is (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CCCC1C[C@H]2C[C@H]3c4oc5ccc(O)cc5c4CCN(C2)C13.
What is the InChIKey of (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is RAQKKWRKOIFTBQ-UHOYOFGXSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-13-8-12-9-17-19(13)21(11-12)7-6-15-16-10-14(22)4-5-18(16)23-20(15)17/h4-5,10,12-13,17,19,22H,2-3,6-9,11H2,1H3/t12-,13?,17+,19?/m0/s1.
What are the key properties of (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 311.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 171470294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).