(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C34H45N3O2 — CID 175611557

IUPAC(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCNc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4c5cc(N)ccc5CCC43)C1CC2
InChIInChI=1S/C34H45N3O2/c1-32-17-6-18-34(3,29(32)15-11-22-9-13-24(36-4)20-28(22)32)31(39)37-30(38)33(2)16-5-7-25-26-19-23(35)12-8-21(26)10-14-27(25)33/h8-9,12-13,19-20,25,27,29,36H,5-7,10-11,14-18,35H2,1-4H3,(H,37,38,39)/t25?,27?,29?,32?,33?,34-/m0/s1
InChIKeyGRLKOOGYOCMZMB-OWCSBXJPSA-N
MW527.75 g/mol
LogP6.50
Rot. Bonds3

About (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 175611557) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID175611557
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC Name(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCNc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4c5cc(N)ccc5CCC43)C1CC2
InChIInChI=1S/C34H45N3O2/c1-32-17-6-18-34(3,29(32)15-11-22-9-13-24(36-4)20-28(22)32)31(39)37-30(38)33(2)16-5-7-25-26-19-23(35)12-8-21(26)10-14-27(25)33/h8-9,12-13,19-20,25,27,29,36H,5-7,10-11,14-18,35H2,1-4H3,(H,37,38,39)/t25?,27?,29?,32?,33?,34-/m0/s1
InChIKeyGRLKOOGYOCMZMB-OWCSBXJPSA-N
XLogP6.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 175611557) is (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CNc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)NC(=O)C3(C)CCCC4c5cc(N)ccc5CCC43)C1CC2.
What is the InChIKey of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is GRLKOOGYOCMZMB-OWCSBXJPSA-N. The full InChI is InChI=1S/C34H45N3O2/c1-32-17-6-18-34(3,29(32)15-11-22-9-13-24(36-4)20-28(22)32)31(39)37-30(38)33(2)16-5-7-25-26-19-23(35)12-8-21(26)10-14-27(25)33/h8-9,12-13,19-20,25,27,29,36H,5-7,10-11,14-18,35H2,1-4H3,(H,37,38,39)/t25?,27?,29?,32?,33?,34-/m0/s1.
What are the key properties of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 527.75 g/mol, XLogP of 6.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-1,4a-dimethyl-6-(methylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 175611557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).