[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride

C25H29ClN2O5 — CID 87368427

IUPAC[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCOc1cc2c3c(c4ccc(OC(=O)N(C)C)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3.Cl
InChIInChI=1S/C25H28N2O5.ClH/c1-26(2)25(29)32-14-7-8-15-16(10-14)17-11-21(30-3)22(31-4)12-18(17)19-13-27-9-5-6-20(27)24(28)23(15)19;/h7-8,10-12,20,24,28H,5-6,9,13H2,1-4H3;1H/t20-,24+;/m0./s1
InChIKeyIYPVHMBNPOZLCD-CELUQASASA-N
MW472.97 g/mol
LogP4.50
Rot. Bonds3

About [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride

[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 87368427) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID87368427
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCOc1cc2c3c(c4ccc(OC(=O)N(C)C)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3.Cl
InChIInChI=1S/C25H28N2O5.ClH/c1-26(2)25(29)32-14-7-8-15-16(10-14)17-11-21(30-3)22(31-4)12-18(17)19-13-27-9-5-6-20(27)24(28)23(15)19;/h7-8,10-12,20,24,28H,5-6,9,13H2,1-4H3;1H/t20-,24+;/m0./s1
InChIKeyIYPVHMBNPOZLCD-CELUQASASA-N
XLogP4.50
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 162853244
6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 75167435
3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-4,14-diol
CID 162855524
(13aS,14S)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908714
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 72709742
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
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
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
CID 162672562
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
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584

Frequently Asked Questions

What is the IUPAC name of [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(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) is [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride is COc1cc2c3c(c4ccc(OC(=O)N(C)C)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3.Cl.
What is the InChIKey of [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is IYPVHMBNPOZLCD-CELUQASASA-N. The full InChI is InChI=1S/C25H28N2O5.ClH/c1-26(2)25(29)32-14-7-8-15-16(10-14)17-11-21(30-3)22(31-4)12-18(17)19-13-27-9-5-6-20(27)24(28)23(15)19;/h7-8,10-12,20,24,28H,5-6,9,13H2,1-4H3;1H/t20-,24+;/m0./s1.
What are the key properties of [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride?
[(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 472.97 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aS,14S)-14-hydroxy-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 87368427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).