(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one

C18H19NO2 — CID 7762179

IUPAC(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one
SMILESCC1(C)Cc2c(ccc3ccccc23)[C@H]2C[C@H](O)C(=O)N21
InChIInChI=1S/C18H19NO2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15-9-16(20)17(21)19(15)18/h3-8,15-16,20H,9-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPQSPEAWANLURSD-CVEARBPZSA-N
MW281.36 g/mol
LogP2.81
Rot. Bonds

About (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one

(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one (PubChem CID 7762179) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one.

Molecular Properties

Compound Name(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one
PubChem CID7762179
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one
SMILESCC1(C)Cc2c(ccc3ccccc23)[C@H]2C[C@H](O)C(=O)N21
InChIInChI=1S/C18H19NO2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15-9-16(20)17(21)19(15)18/h3-8,15-16,20H,9-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPQSPEAWANLURSD-CVEARBPZSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one?
The IUPAC name of (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one (CID 7762179) is (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one.
What is the SMILES notation for (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one?
The canonical SMILES for (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one is CC1(C)Cc2c(ccc3ccccc23)[C@H]2C[C@H](O)C(=O)N21.
What is the InChIKey of (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one?
The InChIKey is PQSPEAWANLURSD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19NO2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15-9-16(20)17(21)19(15)18/h3-8,15-16,20H,9-10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one?
(2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one has a molecular weight of 281.36 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-hydroxy-11,11-dimethyl-2,3,3a,10-tetrahydronaphtho[1,2-g]indolizin-1-one is sourced from PubChem (CID 7762179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).