[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate

C21H29N3O5S — CID 71195738

IUPAC[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
SMILESCCCN1C(=O)CC2C3CCc4cc(OS(=O)(=O)NN)ccc4C3CC[C@]2(C)C1=O
InChIInChI=1S/C21H29N3O5S/c1-3-10-24-19(25)12-18-17-6-4-13-11-14(29-30(27,28)23-22)5-7-15(13)16(17)8-9-21(18,2)20(24)26/h5,7,11,16-18,23H,3-4,6,8-10,12,22H2,1-2H3/t16?,17?,18?,21-/m0/s1
InChIKeyHLURMAWPVSCGCS-XPGIBRRYSA-N
MW435.55 g/mol
LogP2.00
Rot. Bonds5

About [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate

[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate (PubChem CID 71195738) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate.

Molecular Properties

Compound Name[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
PubChem CID71195738
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
SMILESCCCN1C(=O)CC2C3CCc4cc(OS(=O)(=O)NN)ccc4C3CC[C@]2(C)C1=O
InChIInChI=1S/C21H29N3O5S/c1-3-10-24-19(25)12-18-17-6-4-13-11-14(29-30(27,28)23-22)5-7-15(13)16(17)8-9-21(18,2)20(24)26/h5,7,11,16-18,23H,3-4,6,8-10,12,22H2,1-2H3/t16?,17?,18?,21-/m0/s1
InChIKeyHLURMAWPVSCGCS-XPGIBRRYSA-N
XLogP2.00
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4588405
[(12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] sulfamate
CID 25230656
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-2-(2-piperidin-1-ylethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 10573637
(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
CID 143682116
8-hydroxy-12a-methyl-2-prop-2-enyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4315821
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] propyl sulfate
CID 22295519
(12aS)-2-(cyclopropylmethyl)-8-hydroxy-12a-methyl-3-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-1-one
CID 142234828
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
CID 134877905

Frequently Asked Questions

What is the IUPAC name of [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate?
The IUPAC name of [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate (CID 71195738) is [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate.
What is the SMILES notation for [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate?
The canonical SMILES for [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate is CCCN1C(=O)CC2C3CCc4cc(OS(=O)(=O)NN)ccc4C3CC[C@]2(C)C1=O.
What is the InChIKey of [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate?
The InChIKey is HLURMAWPVSCGCS-XPGIBRRYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-3-10-24-19(25)12-18-17-6-4-13-11-14(29-30(27,28)23-22)5-7-15(13)16(17)8-9-21(18,2)20(24)26/h5,7,11,16-18,23H,3-4,6,8-10,12,22H2,1-2H3/t16?,17?,18?,21-/m0/s1.
What are the key properties of [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate?
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate has a molecular weight of 435.55 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate is sourced from PubChem (CID 71195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).