(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol

C21H26N2O — CID 70539832

IUPAC(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol
SMILESC[C@@H]1C2=C(CCC3=C2C[C@H](C)C2=C3CCC2(C)O)Cc2[nH]ncc21
InChIInChI=1S/C21H26N2O/c1-11-8-16-14(15-6-7-21(3,24)20(11)15)5-4-13-9-18-17(10-22-23-18)12(2)19(13)16/h10-12,24H,4-9H2,1-3H3,(H,22,23)/t11-,12-,21?/m0/s1
InChIKeyOGBYLAUKNPJWGH-QZSHFQNPSA-N
MW322.45 g/mol
LogP4.34
Rot. Bonds

About (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol

(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol (PubChem CID 70539832) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol.

Molecular Properties

Compound Name(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol
PubChem CID70539832
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol
SMILESC[C@@H]1C2=C(CCC3=C2C[C@H](C)C2=C3CCC2(C)O)Cc2[nH]ncc21
InChIInChI=1S/C21H26N2O/c1-11-8-16-14(15-6-7-21(3,24)20(11)15)5-4-13-9-18-17(10-22-23-18)12(2)19(13)16/h10-12,24H,4-9H2,1-3H3,(H,22,23)/t11-,12-,21?/m0/s1
InChIKeyOGBYLAUKNPJWGH-QZSHFQNPSA-N
XLogP4.34
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol?
The IUPAC name of (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol (CID 70539832) is (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol.
What is the SMILES notation for (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol?
The canonical SMILES for (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol is C[C@@H]1C2=C(CCC3=C2C[C@H](C)C2=C3CCC2(C)O)Cc2[nH]ncc21.
What is the InChIKey of (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol?
The InChIKey is OGBYLAUKNPJWGH-QZSHFQNPSA-N. The full InChI is InChI=1S/C21H26N2O/c1-11-8-16-14(15-6-7-21(3,24)20(11)15)5-4-13-9-18-17(10-22-23-18)12(2)19(13)16/h10-12,24H,4-9H2,1-3H3,(H,22,23)/t11-,12-,21?/m0/s1.
What are the key properties of (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol?
(3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol has a molecular weight of 322.45 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,19S)-3,17,19-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2(10),4(8),5,14(18)-pentaen-17-ol is sourced from PubChem (CID 70539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).