methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C27H30N2O2 — CID 71666429

IUPACmethyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)c3ccc(Nc4cccc5cccnc45)cc3CCC12
InChIInChI=1S/C27H30N2O2/c1-26-14-6-15-27(2,25(30)31-3)23(26)13-10-19-17-20(11-12-21(19)26)29-22-9-4-7-18-8-5-16-28-24(18)22/h4-5,7-9,11-12,16-17,23,29H,6,10,13-15H2,1-3H3/t23?,26-,27?/m1/s1
InChIKeyAGMZBMJPIZBVIA-VJZLMVMKSA-N
MW414.55 g/mol
LogP6.16
Rot. Bonds3

About methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 71666429) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID71666429
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Namemethyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)c3ccc(Nc4cccc5cccnc45)cc3CCC12
InChIInChI=1S/C27H30N2O2/c1-26-14-6-15-27(2,25(30)31-3)23(26)13-10-19-17-20(11-12-21(19)26)29-22-9-4-7-18-8-5-16-28-24(18)22/h4-5,7-9,11-12,16-17,23,29H,6,10,13-15H2,1-3H3/t23?,26-,27?/m1/s1
InChIKeyAGMZBMJPIZBVIA-VJZLMVMKSA-N
XLogP6.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 71666429) is methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)C1(C)CCC[C@]2(C)c3ccc(Nc4cccc5cccnc45)cc3CCC12.
What is the InChIKey of methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is AGMZBMJPIZBVIA-VJZLMVMKSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-26-14-6-15-27(2,25(30)31-3)23(26)13-10-19-17-20(11-12-21(19)26)29-22-9-4-7-18-8-5-16-28-24(18)22/h4-5,7-9,11-12,16-17,23,29H,6,10,13-15H2,1-3H3/t23?,26-,27?/m1/s1.
What are the key properties of methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 71666429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).