(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C23H25NO2 — CID 163852505

IUPAC(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4ccc(C)cc4c2cc1OC)C[C@@H]1CCCN1C3
InChIInChI=1S/C23H25NO2/c1-14-6-7-16-17(9-14)19-11-22(25-2)23(26-3)12-20(19)21-13-24-8-4-5-15(24)10-18(16)21/h6-7,9,11-12,15H,4-5,8,10,13H2,1-3H3/t15-/m0/s1
InChIKeyOVOANUIWPSOVSL-HNNXBMFYSA-N
MW347.46 g/mol
LogP4.84
Rot. Bonds2

About (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 163852505) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID163852505
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4ccc(C)cc4c2cc1OC)C[C@@H]1CCCN1C3
InChIInChI=1S/C23H25NO2/c1-14-6-7-16-17(9-14)19-11-22(25-2)23(26-3)12-20(19)21-13-24-8-4-5-15(24)10-18(16)21/h6-7,9,11-12,15H,4-5,8,10,13H2,1-3H3/t15-/m0/s1
InChIKeyOVOANUIWPSOVSL-HNNXBMFYSA-N
XLogP4.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
CID 46187498
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163021537
[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
CID 58399034
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517

Frequently Asked Questions

What is the IUPAC name of (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 163852505) is (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1cc2c3c(c4ccc(C)cc4c2cc1OC)C[C@@H]1CCCN1C3.
What is the InChIKey of (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is OVOANUIWPSOVSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-14-6-7-16-17(9-14)19-11-22(25-2)23(26-3)12-20(19)21-13-24-8-4-5-15(24)10-18(16)21/h6-7,9,11-12,15H,4-5,8,10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 347.46 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 163852505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).