(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C22H23NO2 — CID 102266022

IUPAC(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4ccccc4c2cc1OC)CN1CCC[C@@H]1C3
InChIInChI=1S/C22H23NO2/c1-24-21-11-18-15-7-3-4-8-16(15)20-13-23-9-5-6-14(23)10-17(20)19(18)12-22(21)25-2/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3/t14-/m1/s1
InChIKeyMDMIGAZBGNORSH-CQSZACIVSA-N
MW333.43 g/mol
LogP4.53
Rot. Bonds2

About (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 102266022) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID102266022
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4ccccc4c2cc1OC)CN1CCC[C@@H]1C3
InChIInChI=1S/C22H23NO2/c1-24-21-11-18-15-7-3-4-8-16(15)20-13-23-9-5-6-14(23)10-17(20)19(18)12-22(21)25-2/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3/t14-/m1/s1
InChIKeyMDMIGAZBGNORSH-CQSZACIVSA-N
XLogP4.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.53
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)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
(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
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163021537
N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
CID 46187498
[(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
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435

Frequently Asked Questions

What is the IUPAC name of (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 102266022) is (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1cc2c3c(c4ccccc4c2cc1OC)CN1CCC[C@@H]1C3.
What is the InChIKey of (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is MDMIGAZBGNORSH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23NO2/c1-24-21-11-18-15-7-3-4-8-16(15)20-13-23-9-5-6-14(23)10-17(20)19(18)12-22(21)25-2/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 333.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 102266022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).