(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol

C17H20N2O2 — CID 176797412

IUPAC(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol
SMILESC[C@@H]1[C@H](O)c2c([nH]c3ccc(O)cc23)[C@@H]2C[C@@H]3CC2N1C3
InChIInChI=1S/C17H20N2O2/c1-8-17(21)15-11-6-10(20)2-3-13(11)18-16(15)12-4-9-5-14(12)19(8)7-9/h2-3,6,8-9,12,14,17-18,20-21H,4-5,7H2,1H3/t8-,9-,12-,14?,17+/m1/s1
InChIKeyFFSUBABDVBFVNJ-WGZZFALGSA-N
MW284.36 g/mol
LogP2.49
Rot. Bonds

About (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol

(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol (PubChem CID 176797412) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol.

Molecular Properties

Compound Name(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol
PubChem CID176797412
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol
SMILESC[C@@H]1[C@H](O)c2c([nH]c3ccc(O)cc23)[C@@H]2C[C@@H]3CC2N1C3
InChIInChI=1S/C17H20N2O2/c1-8-17(21)15-11-6-10(20)2-3-13(11)18-16(15)12-4-9-5-14(12)19(8)7-9/h2-3,6,8-9,12,14,17-18,20-21H,4-5,7H2,1H3/t8-,9-,12-,14?,17+/m1/s1
InChIKeyFFSUBABDVBFVNJ-WGZZFALGSA-N
XLogP2.49
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol?
The IUPAC name of (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol (CID 176797412) is (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol.
What is the SMILES notation for (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol?
The canonical SMILES for (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol is C[C@@H]1[C@H](O)c2c([nH]c3ccc(O)cc23)[C@@H]2C[C@@H]3CC2N1C3.
What is the InChIKey of (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol?
The InChIKey is FFSUBABDVBFVNJ-WGZZFALGSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-8-17(21)15-11-6-10(20)2-3-13(11)18-16(15)12-4-9-5-14(12)19(8)7-9/h2-3,6,8-9,12,14,17-18,20-21H,4-5,7H2,1H3/t8-,9-,12-,14?,17+/m1/s1.
What are the key properties of (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol?
(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol has a molecular weight of 284.36 g/mol, XLogP of 2.49, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol is sourced from PubChem (CID 176797412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).