[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol

C22H24N2O2 — CID 58399034

IUPAC[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
SMILESCOc1cc2c3c(c4ccc(N)cc4c2cc1CO)C[C@@H]1CCCN1C3
InChIInChI=1S/C22H24N2O2/c1-26-22-10-20-17(7-13(22)12-25)18-8-14(23)4-5-16(18)19-9-15-3-2-6-24(15)11-21(19)20/h4-5,7-8,10,15,25H,2-3,6,9,11-12,23H2,1H3/t15-/m0/s1
InChIKeyBHQVAAWFCLYRLM-HNNXBMFYSA-N
MW348.45 g/mol
LogP3.60
Rot. Bonds2

About [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol

[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol (PubChem CID 58399034) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol.

Molecular Properties

Compound Name[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
PubChem CID58399034
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
SMILESCOc1cc2c3c(c4ccc(N)cc4c2cc1CO)C[C@@H]1CCCN1C3
InChIInChI=1S/C22H24N2O2/c1-26-22-10-20-17(7-13(22)12-25)18-8-14(23)4-5-16(18)19-9-15-3-2-6-24(15)11-21(19)20/h4-5,7-8,10,15,25H,2-3,6,9,11-12,23H2,1H3/t15-/m0/s1
InChIKeyBHQVAAWFCLYRLM-HNNXBMFYSA-N
XLogP3.60
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The IUPAC name of [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol (CID 58399034) is [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol.
What is the SMILES notation for [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The canonical SMILES for [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol is COc1cc2c3c(c4ccc(N)cc4c2cc1CO)C[C@@H]1CCCN1C3.
What is the InChIKey of [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The InChIKey is BHQVAAWFCLYRLM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-22-10-20-17(7-13(22)12-25)18-8-14(23)4-5-16(18)19-9-15-3-2-6-24(15)11-21(19)20/h4-5,7-8,10,15,25H,2-3,6,9,11-12,23H2,1H3/t15-/m0/s1.
What are the key properties of [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol has a molecular weight of 348.45 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol is sourced from PubChem (CID 58399034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).