methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate

C25H27NO5 — CID 102348070

IUPACmethyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate
SMILESCOC(=O)[C@@]12CCCN1Cc1c(c3ccc(OC)cc3c3c(OC)c(OC)ccc13)C2
InChIInChI=1S/C25H27NO5/c1-28-15-6-7-16-18(12-15)22-17(8-9-21(29-2)23(22)30-3)20-14-26-11-5-10-25(26,13-19(16)20)24(27)31-4/h6-9,12H,5,10-11,13-14H2,1-4H3/t25-/m0/s1
InChIKeyNBLQRLQEJBRORM-VWLOTQADSA-N
MW421.49 g/mol
LogP4.08
Rot. Bonds4

About methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate

methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate (PubChem CID 102348070) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate.

Molecular Properties

Compound Namemethyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate
PubChem CID102348070
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namemethyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate
SMILESCOC(=O)[C@@]12CCCN1Cc1c(c3ccc(OC)cc3c3c(OC)c(OC)ccc13)C2
InChIInChI=1S/C25H27NO5/c1-28-15-6-7-16-18(12-15)22-17(8-9-21(29-2)23(22)30-3)20-14-26-11-5-10-25(26,13-19(16)20)24(27)31-4/h6-9,12H,5,10-11,13-14H2,1-4H3/t25-/m0/s1
InChIKeyNBLQRLQEJBRORM-VWLOTQADSA-N
XLogP4.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide
CID 123407114
(4-methoxyphenyl)-(1-piperidin-1-ylcyclopentyl)methanone
CID 79057208
methyl 1-(4-methoxy-3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922051
methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate
CID 87539638
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
1-[1-[(2,5-dimethoxyphenyl)methyl]cyclopropyl]ethanone
CID 95450370
(2,5-dimethoxyphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921918
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
(2S)-2-[(3,5,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine
CID 71396682
dimethyl 4-[2-(2,4-dimethoxyphenyl)ethynyl]-7-methoxy-1,3-dihydroindeno[5,6-b][1]benzofuran-2,2-dicarboxylate
CID 145444604
(13aR,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
CID 162853244
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30986347

Frequently Asked Questions

What is the IUPAC name of methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate?
The IUPAC name of methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate (CID 102348070) is methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate.
What is the SMILES notation for methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate?
The canonical SMILES for methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate is COC(=O)[C@@]12CCCN1Cc1c(c3ccc(OC)cc3c3c(OC)c(OC)ccc13)C2.
What is the InChIKey of methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate?
The InChIKey is NBLQRLQEJBRORM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27NO5/c1-28-15-6-7-16-18(12-15)22-17(8-9-21(29-2)23(22)30-3)20-14-26-11-5-10-25(26,13-19(16)20)24(27)31-4/h6-9,12H,5,10-11,13-14H2,1-4H3/t25-/m0/s1.
What are the key properties of methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate?
methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13aS)-3,5,6-trimethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-13a-carboxylate is sourced from PubChem (CID 102348070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).