(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine

C23H26N2O3 — CID 72709742

IUPAC(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@@H]1[C@@H]3N
InChIInChI=1S/C23H26N2O3/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-25-8-4-5-19(25)23(24)22(14)18/h6-7,9-11,19,23H,4-5,8,12,24H2,1-3H3/t19-,23+/m1/s1
InChIKeyAPVPVNBXIGXWDS-XXBNENTESA-N
MW378.47 g/mol
LogP4.00
Rot. Bonds3

About (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine

(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (PubChem CID 72709742) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.

Molecular Properties

Compound Name(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
PubChem CID72709742
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@@H]1[C@@H]3N
InChIInChI=1S/C23H26N2O3/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-25-8-4-5-19(25)23(24)22(14)18/h6-7,9-11,19,23H,4-5,8,12,24H2,1-3H3/t19-,23+/m1/s1
InChIKeyAPVPVNBXIGXWDS-XXBNENTESA-N
XLogP4.00
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(13aS,14S)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908714
(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 162853244
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 123881757
(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908712
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride
CID 87368427
N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide
CID 57395709
3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
CID 162855524
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781

Frequently Asked Questions

What is the IUPAC name of (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The IUPAC name of (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (CID 72709742) is (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.
What is the SMILES notation for (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The canonical SMILES for (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@@H]1[C@@H]3N.
What is the InChIKey of (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The InChIKey is APVPVNBXIGXWDS-XXBNENTESA-N. The full InChI is InChI=1S/C23H26N2O3/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-25-8-4-5-19(25)23(24)22(14)18/h6-7,9-11,19,23H,4-5,8,12,24H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine has a molecular weight of 378.47 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine is sourced from PubChem (CID 72709742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).