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

C30H32N2O3 — CID 46908712

IUPAC(13aS,14R)-N-benzyl-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]3NCc1ccccc1
InChIInChI=1S/C30H32N2O3/c1-33-20-11-12-21-22(14-20)23-15-27(34-2)28(35-3)16-24(23)25-18-32-13-7-10-26(32)30(29(21)25)31-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,26,30-31H,7,10,13,17-18H2,1-3H3/t26-,30-/m0/s1
InChIKeyYDESXXGQBVPIJN-YZNIXAGQSA-N
MW468.60 g/mol
LogP5.83
Rot. Bonds6

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

(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (PubChem CID 46908712) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.

Molecular Properties

Compound Name(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
PubChem CID46908712
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(13aS,14R)-N-benzyl-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]3NCc1ccccc1
InChIInChI=1S/C30H32N2O3/c1-33-20-11-12-21-22(14-20)23-15-27(34-2)28(35-3)16-24(23)25-18-32-13-7-10-26(32)30(29(21)25)31-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,26,30-31H,7,10,13,17-18H2,1-3H3/t26-,30-/m0/s1
InChIKeyYDESXXGQBVPIJN-YZNIXAGQSA-N
XLogP5.83
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.83
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

N-butyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 123881757
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 72709742
(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
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
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
CID 53386926
3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
CID 162855524
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023

Frequently Asked Questions

What is the IUPAC name of (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The IUPAC name of (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine (CID 46908712) is (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine.
What is the SMILES notation for (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The canonical SMILES for (13aS,14R)-N-benzyl-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]3NCc1ccccc1.
What is the InChIKey of (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
The InChIKey is YDESXXGQBVPIJN-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-33-20-11-12-21-22(14-20)23-15-27(34-2)28(35-3)16-24(23)25-18-32-13-7-10-26(32)30(29(21)25)31-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,26,30-31H,7,10,13,17-18H2,1-3H3/t26-,30-/m0/s1.
What are the key properties of (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine?
(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine has a molecular weight of 468.60 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine is sourced from PubChem (CID 46908712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).