dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate

C27H25NO5 — CID 26475940

IUPACdimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2c3ccccc3-c3ccccc3[C@@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C27H25NO5/c1-31-17-14-12-16(13-15-17)28-24(26(29)32-2)22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23(22)25(28)27(30)33-3/h4-15,22-25H,1-3H3/t22-,23+,24-,25-/m0/s1
InChIKeyORZIQFXIFXKVQS-NDBXHCKUSA-N
MW443.50 g/mol
LogP4.15
Rot. Bonds4

About dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate

dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate (PubChem CID 26475940) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
PubChem CID26475940
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namedimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2c3ccccc3-c3ccccc3[C@@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C27H25NO5/c1-31-17-14-12-16(13-15-17)28-24(26(29)32-2)22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23(22)25(28)27(30)33-3/h4-15,22-25H,1-3H3/t22-,23+,24-,25-/m0/s1
InChIKeyORZIQFXIFXKVQS-NDBXHCKUSA-N
XLogP4.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate (CID 26475940) is dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2c3ccccc3-c3ccccc3[C@@H]2[C@@H](C(=O)OC)N1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate?
The InChIKey is ORZIQFXIFXKVQS-NDBXHCKUSA-N. The full InChI is InChI=1S/C27H25NO5/c1-31-17-14-12-16(13-15-17)28-24(26(29)32-2)22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23(22)25(28)27(30)33-3/h4-15,22-25H,1-3H3/t22-,23+,24-,25-/m0/s1.
What are the key properties of dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate?
dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 26475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).